tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate

C14H21BrClN3O2 — CID 102730331

IUPACtert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H21BrClN3O2/c1-14(2,3)21-13(20)18-8-10(7-17)19-9-4-5-12(16)11(15)6-9/h4-6,10,19H,7-8,17H2,1-3H3,(H,18,20)
InChIKeyFGOKGUATAVWYPA-UHFFFAOYSA-N
MW378.70 g/mol
LogP3.37
Rot. Bonds5

About tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate

tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate (PubChem CID 102730331) has the molecular formula C14H21BrClN3O2 and a molecular weight of 378.70 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
PubChem CID102730331
Molecular FormulaC14H21BrClN3O2
Molecular Weight378.70 g/mol
Exact Mass377.05
IUPAC Nametert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CN)Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H21BrClN3O2/c1-14(2,3)21-13(20)18-8-10(7-17)19-9-4-5-12(16)11(15)6-9/h4-6,10,19H,7-8,17H2,1-3H3,(H,18,20)
InChIKeyFGOKGUATAVWYPA-UHFFFAOYSA-N
XLogP3.37
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.70
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-amino-3-(3-bromo-4-chloroanilino)butan-2-yl]carbamate
CID 102730332
tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
CID 107573064
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate
CID 107619297
tert-butyl N-[3-amino-2-(2-fluoroanilino)propyl]carbamate
CID 102730244
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[2-[4-chloro-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387744
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
tert-butyl N-[3-(3-bromo-4-chloroanilino)cyclobutyl]carbamate
CID 80560979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate (CID 102730331) is tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate is CC(C)(C)OC(=O)NCC(CN)Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate?
The InChIKey is FGOKGUATAVWYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN3O2/c1-14(2,3)21-13(20)18-8-10(7-17)19-9-4-5-12(16)11(15)6-9/h4-6,10,19H,7-8,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate?
tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate has a molecular weight of 378.70 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate is sourced from PubChem (CID 102730331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).