tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate

C16H26BrN3O2 — CID 102729699

IUPACtert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
SMILESCN(Cc1ccc(Br)cc1)C(CN)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26BrN3O2/c1-16(2,3)22-15(21)19-10-14(9-18)20(4)11-12-5-7-13(17)8-6-12/h5-8,14H,9-11,18H2,1-4H3,(H,19,21)
InChIKeyBQZFNRXQIFOKCD-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate

tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate (PubChem CID 102729699) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
PubChem CID102729699
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Nametert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
SMILESCN(Cc1ccc(Br)cc1)C(CN)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26BrN3O2/c1-16(2,3)22-15(21)19-10-14(9-18)20(4)11-12-5-7-13(17)8-6-12/h5-8,14H,9-11,18H2,1-4H3,(H,19,21)
InChIKeyBQZFNRXQIFOKCD-UHFFFAOYSA-N
XLogP2.73
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-amino-2-[(4-fluorophenyl)methyl-methylamino]propyl]carbamate
CID 102729687
tert-butyl N-[3-amino-2-[furan-3-ylmethyl(methyl)amino]propyl]carbamate
CID 102729720
tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate
CID 131008134
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556
tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509
tert-butyl N-[4-amino-3-[methyl-[(2-methylphenyl)methyl]amino]butyl]carbamate
CID 102729680
tert-butyl N-[3-amino-2-[2-(cyclopropylmethoxy)ethyl-methylamino]propyl]carbamate
CID 102730363
tert-butyl N-[3-amino-2-[cyclopropyl(methyl)amino]propyl]carbamate
CID 102729530
tert-butyl N-[3-amino-2-[cyclobutyl(methyl)amino]propyl]carbamate
CID 102730486
tert-butyl N-[3-amino-2-(4-bromo-3,5-dimethylanilino)propyl]carbamate
CID 107573064
tert-butyl N-[4-amino-3-(4-ethyl-N-methylanilino)butyl]carbamate
CID 102729926
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate (CID 102729699) is tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate is CN(Cc1ccc(Br)cc1)C(CN)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate?
The InChIKey is BQZFNRXQIFOKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-16(2,3)22-15(21)19-10-14(9-18)20(4)11-12-5-7-13(17)8-6-12/h5-8,14H,9-11,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate?
tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate has a molecular weight of 372.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate is sourced from PubChem (CID 102729699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).