3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride

C52H72BrCl4N3O7 — CID 162224320

IUPAC3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESC=C(C)CBr.C=C(C)COc1ccc(Cl)cc1C1CC1CN.C=C(C)COc1ccc(Cl)cc1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1cc(Cl)ccc1O.Cl
InChIInChI=1S/C19H26ClNO3.C15H20ClNO3.C14H18ClNO.C4H7Br.ClH/c1-12(2)11-23-17-7-6-14(20)9-16(17)15-8-13(15)10-21-18(22)24-19(3,4)5;1-15(2,3)20-14(19)17-8-9-6-11(9)12-7-10(16)4-5-13(12)18;1-9(2)8-17-14-4-3-11(15)6-13(14)12-5-10(12)7-16;1-4(2)3-5;/h6-7,9,13,15H,1,8,10-11H2,2-5H3,(H,21,22);4-5,7,9,11,18H,6,8H2,1-3H3,(H,17,19);3-4,6,10,12H,1,5,7-8,16H2,2H3;1,3H2,2H3;1H
InChIKeyKRQUQKQFDDILJP-UHFFFAOYSA-N
MW1072.88 g/mol
LogP14.33
Rot. Bonds15

About 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride

3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride (PubChem CID 162224320) has the molecular formula C52H72BrCl4N3O7 and a molecular weight of 1072.88 g/mol. Its IUPAC name is 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
PubChem CID162224320
Molecular FormulaC52H72BrCl4N3O7
Molecular Weight1072.88 g/mol
Exact Mass1069.33
IUPAC Name3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESC=C(C)CBr.C=C(C)COc1ccc(Cl)cc1C1CC1CN.C=C(C)COc1ccc(Cl)cc1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1cc(Cl)ccc1O.Cl
InChIInChI=1S/C19H26ClNO3.C15H20ClNO3.C14H18ClNO.C4H7Br.ClH/c1-12(2)11-23-17-7-6-14(20)9-16(17)15-8-13(15)10-21-18(22)24-19(3,4)5;1-15(2,3)20-14(19)17-8-9-6-11(9)12-7-10(16)4-5-13(12)18;1-9(2)8-17-14-4-3-11(15)6-13(14)12-5-10(12)7-16;1-4(2)3-5;/h6-7,9,13,15H,1,8,10-11H2,2-5H3,(H,21,22);4-5,7,9,11,18H,6,8H2,1-3H3,(H,17,19);3-4,6,10,12H,1,5,7-8,16H2,2H3;1,3H2,2H3;1H
InChIKeyKRQUQKQFDDILJP-UHFFFAOYSA-N
XLogP14.33
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.88
LogP ≤ 514.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride with MolForge

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Related Compounds

3-bromoprop-1-ene;tert-butyl N-[[2-(2,3-dichloro-6-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(2,3-dichloro-6-prop-2-enoxyphenyl)cyclopropyl]methyl]carbamate;[2-(2,3-dichloro-6-prop-2-enoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 161311611
N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]-2,2,2-trifluoroacetamide;tert-butyl N-[[2-(2-butoxy-5-chlorophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;1-iodobutane
CID 158741846
3-bromoprop-1-yne;tert-butyl N-[[2-(5-chloro-4-fluoro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methyl]carbamate;[2-(5-chloro-4-fluoro-2-prop-2-ynoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 159398550
tert-butyl N-[[(1S,2S)-2-[2-(cyclopropylmethoxy)-5-hydroxyphenyl]cyclopropyl]methyl]carbamate
CID 89455114
tert-butyl N-[[(1S)-2-[5-bromo-2-(cyclopropylmethoxy)phenyl]cyclopropyl]methyl]carbamate
CID 144599522
[(1R,2R)-2-(5-chloro-2-ethoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 118733759
tert-butyl N-[[2-(4,5-difluoro-2-propoxyphenyl)cyclopropyl]methyl]carbamate
CID 122461943
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896
[2-[5-chloro-2-(2-fluoroethoxy)phenyl]cyclopropyl]methanamine
CID 122442261
tert-butyl N-[[2-(3-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 69401399
[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl carbamate
CID 175148334
tert-butyl N-[(6-chloro-1,2,3,4-tetrahydroquinolin-2-yl)methyl]carbamate
CID 19958483

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The IUPAC name of 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride (CID 162224320) is 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride is C=C(C)CBr.C=C(C)COc1ccc(Cl)cc1C1CC1CN.C=C(C)COc1ccc(Cl)cc1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1cc(Cl)ccc1O.Cl.
What is the InChIKey of 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The InChIKey is KRQUQKQFDDILJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO3.C15H20ClNO3.C14H18ClNO.C4H7Br.ClH/c1-12(2)11-23-17-7-6-14(20)9-16(17)15-8-13(15)10-21-18(22)24-19(3,4)5;1-15(2,3)20-14(19)17-8-9-6-11(9)12-7-10(16)4-5-13(12)18;1-9(2)8-17-14-4-3-11(15)6-13(14)12-5-10(12)7-16;1-4(2)3-5;/h6-7,9,13,15H,1,8,10-11H2,2-5H3,(H,21,22);4-5,7,9,11,18H,6,8H2,1-3H3,(H,17,19);3-4,6,10,12H,1,5,7-8,16H2,2H3;1,3H2,2H3;1H.
What are the key properties of 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride has a molecular weight of 1072.88 g/mol, XLogP of 14.33, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylprop-1-ene;tert-butyl N-[[2-(5-chloro-2-hydroxyphenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methyl]carbamate;[2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 162224320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).