butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate

C15H23BrN2O2 — CID 69045163

IUPACbutyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C)(CNC)c1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O2/c1-4-5-9-20-14(19)18-15(2,11-17-3)12-7-6-8-13(16)10-12/h6-8,10,17H,4-5,9,11H2,1-3H3,(H,18,19)
InChIKeyLKCFKKKEWGKZMS-UHFFFAOYSA-N
MW343.27 g/mol
LogP3.41
Rot. Bonds7

About butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate

butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate (PubChem CID 69045163) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate
PubChem CID69045163
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Namebutyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate
SMILESCCCCOC(=O)NC(C)(CNC)c1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O2/c1-4-5-9-20-14(19)18-15(2,11-17-3)12-7-6-8-13(16)10-12/h6-8,10,17H,4-5,9,11H2,1-3H3,(H,18,19)
InChIKeyLKCFKKKEWGKZMS-UHFFFAOYSA-N
XLogP3.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-bromophenyl)-1-(methoxyamino)propan-2-yl]carbamate
CID 87349015
2-(3-bromophenyl)-N,2-dimethylbutan-1-amine
CID 83655766
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
butyl N-(2,4-dibromophenyl)carbamate
CID 56698243
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
CID 115193202
butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate
CID 142707705
propyl N-(3-bromophenyl)carbamate
CID 19165876
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
3-(butoxycarbonylamino)benzoic acid
CID 70253445
N-[(2R)-2-(3-bromophenyl)-1-hydroxypropan-2-yl]-2-chloroacetamide
CID 66931419
1-O-butyl 3-O-methyl 5-bromo-2-methoxyazulene-1,3-dicarboxylate
CID 141346810
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120988537

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate?
The IUPAC name of butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate (CID 69045163) is butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate.
What is the SMILES notation for butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate?
The canonical SMILES for butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate is CCCCOC(=O)NC(C)(CNC)c1cccc(Br)c1.
What is the InChIKey of butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate?
The InChIKey is LKCFKKKEWGKZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-4-5-9-20-14(19)18-15(2,11-17-3)12-7-6-8-13(16)10-12/h6-8,10,17H,4-5,9,11H2,1-3H3,(H,18,19).
What are the key properties of butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate?
butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate has a molecular weight of 343.27 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-(3-bromophenyl)-1-(methylamino)propan-2-yl]carbamate is sourced from PubChem (CID 69045163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).