tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate

C17H24BrClN2O2 — CID 107251723

IUPACtert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NCc1ccc(Cl)c(Br)c1)C1CC1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-10-15(12-5-6-12)20-9-11-4-7-14(19)13(18)8-11/h4,7-8,12,15,20H,5-6,9-10H2,1-3H3,(H,21,22)
InChIKeyDXAXPRFOWHBAAV-UHFFFAOYSA-N
MW403.75 g/mol
LogP4.50
Rot. Bonds6

About tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate (PubChem CID 107251723) has the molecular formula C17H24BrClN2O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
PubChem CID107251723
Molecular FormulaC17H24BrClN2O2
Molecular Weight403.75 g/mol
Exact Mass402.07
IUPAC Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NCc1ccc(Cl)c(Br)c1)C1CC1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-10-15(12-5-6-12)20-9-11-4-7-14(19)13(18)8-11/h4,7-8,12,15,20H,5-6,9-10H2,1-3H3,(H,21,22)
InChIKeyDXAXPRFOWHBAAV-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
5-[[[1-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methyl]furan-2-carboxylic acid
CID 107251769
tert-butyl N-[2-cyclopentyl-2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 106834314
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate
CID 107243963
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
tert-butyl N-[2-cyclopropyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]ethyl]carbamate
CID 107251824

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate (CID 107251723) is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate is CC(C)(C)OC(=O)NCC(NCc1ccc(Cl)c(Br)c1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate?
The InChIKey is DXAXPRFOWHBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-10-15(12-5-6-12)20-9-11-4-7-14(19)13(18)8-11/h4,7-8,12,15,20H,5-6,9-10H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate has a molecular weight of 403.75 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate is sourced from PubChem (CID 107251723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).