(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide

C12H17BrN2O — CID 79025388

IUPAC(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-3-11(14)12(16)15-8(2)9-5-4-6-10(13)7-9/h4-8,11H,3,14H2,1-2H3,(H,15,16)/t8?,11-/m0/s1
InChIKeyLYEMPQPBCKQEEW-LYNSQETBSA-N
MW285.19 g/mol
LogP2.36
Rot. Bonds4

About (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide

(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide (PubChem CID 79025388) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
PubChem CID79025388
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
SMILESCC[C@H](N)C(=O)NC(C)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-3-11(14)12(16)15-8(2)9-5-4-6-10(13)7-9/h4-8,11H,3,14H2,1-2H3,(H,15,16)/t8?,11-/m0/s1
InChIKeyLYEMPQPBCKQEEW-LYNSQETBSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]butanamide
CID 79025425
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]butanamide
CID 81359924
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
(2S)-N-[1-(3-acetamidophenyl)ethyl]-2-aminobutanamide;hydrochloride
CID 119282390
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
5-amino-N-[1-(3-bromophenyl)ethyl]-2-methylpentanamide
CID 104683795
2-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-methylpentanamide
CID 81376331
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421
(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82964432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide (CID 79025388) is (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide is CC[C@H](N)C(=O)NC(C)c1cccc(Br)c1.
What is the InChIKey of (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide?
The InChIKey is LYEMPQPBCKQEEW-LYNSQETBSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-3-11(14)12(16)15-8(2)9-5-4-6-10(13)7-9/h4-8,11H,3,14H2,1-2H3,(H,15,16)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide?
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide has a molecular weight of 285.19 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide is sourced from PubChem (CID 79025388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).