(2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide

C12H18N4O2 — CID 110482736

IUPAC(2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide
SMILESCN(C)c1cccc(NC(=O)[C@@H](N)CC(N)=O)c1
InChIInChI=1S/C12H18N4O2/c1-16(2)9-5-3-4-8(6-9)15-12(18)10(13)7-11(14)17/h3-6,10H,7,13H2,1-2H3,(H2,14,17)(H,15,18)/t10-/m0/s1
InChIKeyCYSFODABYMQXTK-JTQLQIEISA-N
MW250.30 g/mol
LogP-0.11
Rot. Bonds5

About (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide

(2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide (PubChem CID 110482736) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide
PubChem CID110482736
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide
SMILESCN(C)c1cccc(NC(=O)[C@@H](N)CC(N)=O)c1
InChIInChI=1S/C12H18N4O2/c1-16(2)9-5-3-4-8(6-9)15-12(18)10(13)7-11(14)17/h3-6,10H,7,13H2,1-2H3,(H2,14,17)(H,15,18)/t10-/m0/s1
InChIKeyCYSFODABYMQXTK-JTQLQIEISA-N
XLogP-0.11
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-2-aminobutanediamide
CID 60847053
2-amino-N-(3-ethylphenyl)butanediamide
CID 54928255
2-(aminomethyl)-N-[3-(dimethylamino)phenyl]-4,4-dimethylpentanamide
CID 107472557
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
2-amino-3-[3-(dimethylamino)anilino]propanoic acid
CID 103260466
2-amino-N-[3-(cyclopropylcarbamoyl)phenyl]butanediamide
CID 61252820
N-[1-(3-acetamidophenyl)ethyl]-2-aminobutanediamide
CID 60980162
2-amino-N-[3-(carbamoylamino)phenyl]butanamide
CID 43710987
N'-(2,6-diethylphenyl)-N-[3-(dimethylamino)phenyl]oxamide
CID 108511487
(2R)-N-[3-[acetyl(methyl)amino]phenyl]-2-aminopropanamide
CID 119331740
2-amino-N-(4-chlorophenyl)butanediamide
CID 60846546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide (CID 110482736) is (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide is CN(C)c1cccc(NC(=O)[C@@H](N)CC(N)=O)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide?
The InChIKey is CYSFODABYMQXTK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N4O2/c1-16(2)9-5-3-4-8(6-9)15-12(18)10(13)7-11(14)17/h3-6,10H,7,13H2,1-2H3,(H2,14,17)(H,15,18)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide?
(2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide has a molecular weight of 250.30 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(dimethylamino)phenyl]butanediamide is sourced from PubChem (CID 110482736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).