1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone

C13H20N2O2 — CID 112514419

IUPAC1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone
SMILESCC(=O)c1cccc(N(C)CC(O)CCN)c1
InChIInChI=1S/C13H20N2O2/c1-10(16)11-4-3-5-12(8-11)15(2)9-13(17)6-7-14/h3-5,8,13,17H,6-7,9,14H2,1-2H3
InChIKeyPNNWOORENQQTOU-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.04
Rot. Bonds6

About 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone

1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone (PubChem CID 112514419) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone
PubChem CID112514419
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone
SMILESCC(=O)c1cccc(N(C)CC(O)CCN)c1
InChIInChI=1S/C13H20N2O2/c1-10(16)11-4-3-5-12(8-11)15(2)9-13(17)6-7-14/h3-5,8,13,17H,6-7,9,14H2,1-2H3
InChIKeyPNNWOORENQQTOU-UHFFFAOYSA-N
XLogP1.04
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetyl-N-methylanilino)butan-2-one
CID 117029542
4-amino-1-(3,4-dimethoxy-N-methylanilino)butan-2-ol
CID 117039074
5-[(4-amino-2-hydroxybutyl)-methylamino]-1,3-dihydrobenzimidazol-2-one
CID 117039136
4-amino-1-[1,3-benzoxazol-6-yl(methyl)amino]butan-2-ol
CID 117039134
4-amino-1-(N-methyl-4-propylanilino)butan-2-ol
CID 117039080
3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile
CID 62970802
N-(4-amino-2-methylbutyl)-3-(dimethylamino)benzamide
CID 66090676
2-(3-acetyl-N-nitrosoanilino)acetic acid
CID 14984140
(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
CID 172529649
N'-(3-acetylphenyl)-N'-hydroxybutanediamide
CID 174524493
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
3-(3-acetylphenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47364374

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone?
The IUPAC name of 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone (CID 112514419) is 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone is CC(=O)c1cccc(N(C)CC(O)CCN)c1.
What is the InChIKey of 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone?
The InChIKey is PNNWOORENQQTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(16)11-4-3-5-12(8-11)15(2)9-13(17)6-7-14/h3-5,8,13,17H,6-7,9,14H2,1-2H3.
What are the key properties of 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone?
1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-2-hydroxybutyl)-methylamino]phenyl]ethanone is sourced from PubChem (CID 112514419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).