4-(1-aminoethyl)-3-methoxybenzonitrile

C10H12N2O — CID 130000093

IUPAC4-(1-aminoethyl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(C)N
InChIInChI=1S/C10H12N2O/c1-7(12)9-4-3-8(6-11)5-10(9)13-2/h3-5,7H,12H2,1-2H3
InChIKeyPYVJPVSDAPCRDH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.59
Rot. Bonds2

About 4-(1-aminoethyl)-3-methoxybenzonitrile

4-(1-aminoethyl)-3-methoxybenzonitrile (PubChem CID 130000093) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-methoxybenzonitrile
PubChem CID130000093
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-(1-aminoethyl)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1C(C)N
InChIInChI=1S/C10H12N2O/c1-7(12)9-4-3-8(6-11)5-10(9)13-2/h3-5,7H,12H2,1-2H3
InChIKeyPYVJPVSDAPCRDH-UHFFFAOYSA-N
XLogP1.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
3-methoxy-4-(3-methylbutan-2-yl)benzonitrile
CID 166663498
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
1-(2-methoxy-4-methylphenyl)ethanamine;hydrochloride
CID 127021057
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
1-(4-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 167530953
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-methoxybenzonitrile?
The IUPAC name of 4-(1-aminoethyl)-3-methoxybenzonitrile (CID 130000093) is 4-(1-aminoethyl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(1-aminoethyl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(1-aminoethyl)-3-methoxybenzonitrile is COc1cc(C#N)ccc1C(C)N.
What is the InChIKey of 4-(1-aminoethyl)-3-methoxybenzonitrile?
The InChIKey is PYVJPVSDAPCRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(12)9-4-3-8(6-11)5-10(9)13-2/h3-5,7H,12H2,1-2H3.
What are the key properties of 4-(1-aminoethyl)-3-methoxybenzonitrile?
4-(1-aminoethyl)-3-methoxybenzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-methoxybenzonitrile is sourced from PubChem (CID 130000093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).