2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide

C14H21BrN2O — CID 81360072

IUPAC2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O/c1-9(2)13(8-16)14(18)17-10(3)11-4-6-12(15)7-5-11/h4-7,9-10,13H,8,16H2,1-3H3,(H,17,18)/t10-,13?/m0/s1
InChIKeyFUGTYXVFTNYGQA-NKUHCKNESA-N
MW313.24 g/mol
LogP2.86
Rot. Bonds5

About 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide

2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide (PubChem CID 81360072) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
PubChem CID81360072
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O/c1-9(2)13(8-16)14(18)17-10(3)11-4-6-12(15)7-5-11/h4-7,9-10,13H,8,16H2,1-3H3,(H,17,18)/t10-,13?/m0/s1
InChIKeyFUGTYXVFTNYGQA-NKUHCKNESA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 65228366
2-(aminomethyl)-N-[1-(4-bromophenyl)propyl]-3-methylbutanamide
CID 65224708
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methoxypropanamide
CID 114145152
2-(aminomethyl)-N-[1-(4-bromophenyl)ethyl]butanamide
CID 65228834
(2S)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359997
2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-4-methylpentanamide
CID 81359365
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3-dimethylbutanamide
CID 103930283
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]butanamide
CID 81359924
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide (CID 81360072) is 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide is CC(C)C(CN)C(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
The InChIKey is FUGTYXVFTNYGQA-NKUHCKNESA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-9(2)13(8-16)14(18)17-10(3)11-4-6-12(15)7-5-11/h4-7,9-10,13H,8,16H2,1-3H3,(H,17,18)/t10-,13?/m0/s1.
What are the key properties of 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide?
2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide has a molecular weight of 313.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 81360072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).