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

C49H63BrCl7N3O7 — CID 161311611

IUPAC3-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
SMILESC=CCBr.C=CCOc1ccc(Cl)c(Cl)c1C1CC1CN.C=CCOc1ccc(Cl)c(Cl)c1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1c(O)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C18H23Cl2NO3.C15H19Cl2NO3.C13H15Cl2NO.C3H5Br.ClH/c1-5-8-23-14-7-6-13(19)16(20)15(14)12-9-11(12)10-21-17(22)24-18(2,3)4;1-15(2,3)21-14(20)18-7-8-6-9(8)12-11(19)5-4-10(16)13(12)17;1-2-5-17-11-4-3-10(14)13(15)12(11)9-6-8(9)7-16;1-2-3-4;/h5-7,11-12H,1,8-10H2,2-4H3,(H,21,22);4-5,8-9,19H,6-7H2,1-3H3,(H,18,20);2-4,8-9H,1,5-7,16H2;2H,1,3H2;1H
InChIKeyOEPHTKHGFNMTHS-UHFFFAOYSA-N
MW1134.13 g/mol
LogP15.12
Rot. Bonds15

About 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

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 (PubChem CID 161311611) has the molecular formula C49H63BrCl7N3O7 and a molecular weight of 1134.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID161311611
Molecular FormulaC49H63BrCl7N3O7
Molecular Weight1134.13 g/mol
Exact Mass1129.17
IUPAC Name3-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
SMILESC=CCBr.C=CCOc1ccc(Cl)c(Cl)c1C1CC1CN.C=CCOc1ccc(Cl)c(Cl)c1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1c(O)ccc(Cl)c1Cl.Cl
InChIInChI=1S/C18H23Cl2NO3.C15H19Cl2NO3.C13H15Cl2NO.C3H5Br.ClH/c1-5-8-23-14-7-6-13(19)16(20)15(14)12-9-11(12)10-21-17(22)24-18(2,3)4;1-15(2,3)21-14(20)18-7-8-6-9(8)12-11(19)5-4-10(16)13(12)17;1-2-5-17-11-4-3-10(14)13(15)12(11)9-6-8(9)7-16;1-2-3-4;/h5-7,11-12H,1,8-10H2,2-4H3,(H,21,22);4-5,8-9,19H,6-7H2,1-3H3,(H,18,20);2-4,8-9H,1,5-7,16H2;2H,1,3H2;1H
InChIKeyOEPHTKHGFNMTHS-UHFFFAOYSA-N
XLogP15.12
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.13
LogP ≤ 515.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCBr.C=CCOc1ccc(Cl)c(Cl)c1C1CC1CN.C=CCOc1ccc(Cl)c(Cl)c1C1CC1CNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC1CC1c1c(O)ccc(Cl)c1Cl.Cl.
What is the InChIKey of 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?
The InChIKey is OEPHTKHGFNMTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3.C15H19Cl2NO3.C13H15Cl2NO.C3H5Br.ClH/c1-5-8-23-14-7-6-13(19)16(20)15(14)12-9-11(12)10-21-17(22)24-18(2,3)4;1-15(2,3)21-14(20)18-7-8-6-9(8)12-11(19)5-4-10(16)13(12)17;1-2-5-17-11-4-3-10(14)13(15)12(11)9-6-8(9)7-16;1-2-3-4;/h5-7,11-12H,1,8-10H2,2-4H3,(H,21,22);4-5,8-9,19H,6-7H2,1-3H3,(H,18,20);2-4,8-9H,1,5-7,16H2;2H,1,3H2;1H.
What are the key properties of 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?
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 has a molecular weight of 1134.13 g/mol, XLogP of 15.12, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161311611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).