2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile

C11H14N2O — CID 130744260

IUPAC2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
SMILESCC[C@H](N)c1cc(OC)ccc1C#N
InChIInChI=1S/C11H14N2O/c1-3-11(13)10-6-9(14-2)5-4-8(10)7-12/h4-6,11H,3,13H2,1-2H3/t11-/m0/s1
InChIKeyUMSMRRCXJDUVLX-NSHDSACASA-N
MW190.25 g/mol
LogP1.98
Rot. Bonds3

About 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile

2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile (PubChem CID 130744260) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
PubChem CID130744260
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
SMILESCC[C@H](N)c1cc(OC)ccc1C#N
InChIInChI=1S/C11H14N2O/c1-3-11(13)10-6-9(14-2)5-4-8(10)7-12/h4-6,11H,3,13H2,1-2H3/t11-/m0/s1
InChIKeyUMSMRRCXJDUVLX-NSHDSACASA-N
XLogP1.98
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
CID 130642076
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
2-(1-amino-2-hydroxyethyl)-5-methoxybenzonitrile
CID 130001937
(1R)-1-(4-methoxy-2-methylphenyl)propan-1-amine;hydrochloride
CID 168719792
(1S)-1-(4-methoxy-2-methylphenyl)propan-1-amine;hydrochloride
CID 171233415
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038
2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
CID 130699655
(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
CID 130625338
4-amino-2-[(1R)-1-amino-2-methoxyethyl]benzonitrile
CID 130715081
tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832611
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257647

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile?
The IUPAC name of 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile (CID 130744260) is 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile is CC[C@H](N)c1cc(OC)ccc1C#N.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile?
The InChIKey is UMSMRRCXJDUVLX-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O/c1-3-11(13)10-6-9(14-2)5-4-8(10)7-12/h4-6,11H,3,13H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile?
2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile is sourced from PubChem (CID 130744260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).