5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide

C16H17BrN2O2 — CID 107869019

IUPAC5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide
SMILESCOc1ccc(N)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-10(11-3-5-12(17)6-4-11)19-16(20)14-9-13(18)7-8-15(14)21-2/h3-10H,18H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyREJXMYSMRFNVRU-JTQLQIEISA-N
MW349.23 g/mol
LogP3.53
Rot. Bonds4

About 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide

5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide (PubChem CID 107869019) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide
PubChem CID107869019
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide
SMILESCOc1ccc(N)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-10(11-3-5-12(17)6-4-11)19-16(20)14-9-13(18)7-8-15(14)21-2/h3-10H,18H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyREJXMYSMRFNVRU-JTQLQIEISA-N
XLogP3.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-methoxy-5-methylbenzamide
CID 60666490
5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-chlorobenzamide
CID 107869053
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-methoxybenzamide
CID 43297510
5-amino-N-[1-(4-bromophenyl)ethyl]-2-fluorobenzamide
CID 61118117
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 115413632
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014
5-amino-N-[(4-bromophenyl)methyl]-2-methoxybenzamide
CID 61090611
5-amino-N-[1-(4-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296055
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 107868799
4-amino-2-methoxy-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 107207961
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 8752261

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide?
The IUPAC name of 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide (CID 107869019) is 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide is COc1ccc(N)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide?
The InChIKey is REJXMYSMRFNVRU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10(11-3-5-12(17)6-4-11)19-16(20)14-9-13(18)7-8-15(14)21-2/h3-10H,18H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide?
5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide has a molecular weight of 349.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 107869019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).