1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate

C32H53BrN4O6 — CID 159155996

IUPAC1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N)cc1.COCCBr.COCCNc1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O3.C13H20N2O2.C3H7BrO/c1-16(2,3)21-15(19)18-10-9-13-5-7-14(8-6-13)17-11-12-20-4;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;1-5-3-2-4/h5-8,17H,9-12H2,1-4H3,(H,18,19);4-7H,8-9,14H2,1-3H3,(H,15,16);2-3H2,1H3
InChIKeyKJXABXCLKLFLES-UHFFFAOYSA-N
MW669.70 g/mol
LogP6.18
Rot. Bonds12

About 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate

1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate (PubChem CID 159155996) has the molecular formula C32H53BrN4O6 and a molecular weight of 669.70 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate
PubChem CID159155996
Molecular FormulaC32H53BrN4O6
Molecular Weight669.70 g/mol
Exact Mass668.31
IUPAC Name1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1ccc(N)cc1.COCCBr.COCCNc1ccc(CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H26N2O3.C13H20N2O2.C3H7BrO/c1-16(2,3)21-15(19)18-10-9-13-5-7-14(8-6-13)17-11-12-20-4;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;1-5-3-2-4/h5-8,17H,9-12H2,1-4H3,(H,18,19);4-7H,8-9,14H2,1-3H3,(H,15,16);2-3H2,1H3
InChIKeyKJXABXCLKLFLES-UHFFFAOYSA-N
XLogP6.18
TPSA133.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
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tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
4-N-(2-methoxyethyl)benzene-1,4-diamine;sulfuric acid
CID 71375043
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[4-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]sulfanylphenyl]carbamate
CID 69387898
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl N-[2-[4-(6-bromohexoxymethyl)phenyl]ethyl]carbamate
CID 122595944
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate?
The IUPAC name of 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate (CID 159155996) is 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate?
The canonical SMILES for 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1ccc(N)cc1.COCCBr.COCCNc1ccc(CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate?
The InChIKey is KJXABXCLKLFLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.C13H20N2O2.C3H7BrO/c1-16(2,3)21-15(19)18-10-9-13-5-7-14(8-6-13)17-11-12-20-4;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;1-5-3-2-4/h5-8,17H,9-12H2,1-4H3,(H,18,19);4-7H,8-9,14H2,1-3H3,(H,15,16);2-3H2,1H3.
What are the key properties of 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate?
1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate has a molecular weight of 669.70 g/mol, XLogP of 6.18, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyethane;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-(2-methoxyethylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 159155996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).