1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane

C12H20N2O — CID 144854338

IUPAC1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane
SMILESCC.CC(=O)c1cc(N)cc(C)c1CN
InChIInChI=1S/C10H14N2O.C2H6/c1-6-3-8(12)4-9(7(2)13)10(6)5-11;1-2/h3-4H,5,11-12H2,1-2H3;1-2H3
InChIKeyXZGWOXNLJNSEHI-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.26
Rot. Bonds2

About 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane

1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane (PubChem CID 144854338) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane.

Molecular Properties

Compound Name1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane
PubChem CID144854338
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane
SMILESCC.CC(=O)c1cc(N)cc(C)c1CN
InChIInChI=1S/C10H14N2O.C2H6/c1-6-3-8(12)4-9(7(2)13)10(6)5-11;1-2/h3-4H,5,11-12H2,1-2H3;1-2H3
InChIKeyXZGWOXNLJNSEHI-UHFFFAOYSA-N
XLogP2.26
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.26
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

1-(5-amino-3-chloro-2-methylphenyl)ethanone
CID 131271311
1-(2,4,5-triaminophenyl)ethanone
CID 163413679
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
3-acetyl-5-amino-2-iodobenzonitrile
CID 171025472
1-[2-(aminomethyl)-5-methyl-1H-pyrrol-3-yl]ethanone
CID 118520365
methyl 5-amino-2-(4-amino-2-methoxycarbonyl-6-methylphenyl)-3-methylbenzoate
CID 11850314
5-amino-2,3-diiodobenzoic acid
CID 131091000
3,5-diamino-2-[2-(2-methylprop-2-enoxy)ethyl]benzoic acid
CID 70100505
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
N-(3-acetylphenyl)-5-amino-2-fluoro-3-methylbenzamide
CID 103296066
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane?
The IUPAC name of 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane (CID 144854338) is 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane.
What is the SMILES notation for 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane?
The canonical SMILES for 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane is CC.CC(=O)c1cc(N)cc(C)c1CN.
What is the InChIKey of 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane?
The InChIKey is XZGWOXNLJNSEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O.C2H6/c1-6-3-8(12)4-9(7(2)13)10(6)5-11;1-2/h3-4H,5,11-12H2,1-2H3;1-2H3.
What are the key properties of 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane?
1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane has a molecular weight of 208.30 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(aminomethyl)-3-methylphenyl]ethanone;ethane is sourced from PubChem (CID 144854338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).