(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile

C14H14N2O — CID 171260239

IUPAC(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile
SMILESCOc1ccc([C@@H](N)CC#N)c2ccccc12
InChIInChI=1S/C14H14N2O/c1-17-14-7-6-11(13(16)8-9-15)10-4-2-3-5-12(10)14/h2-7,13H,8,16H2,1H3/t13-/m0/s1
InChIKeyBHSOKKZPFIKAIG-ZDUSSCGKSA-N
MW226.28 g/mol
LogP2.76
Rot. Bonds3

About (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile

(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile (PubChem CID 171260239) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile
PubChem CID171260239
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile
SMILESCOc1ccc([C@@H](N)CC#N)c2ccccc12
InChIInChI=1S/C14H14N2O/c1-17-14-7-6-11(13(16)8-9-15)10-4-2-3-5-12(10)14/h2-7,13H,8,16H2,1H3/t13-/m0/s1
InChIKeyBHSOKKZPFIKAIG-ZDUSSCGKSA-N
XLogP2.76
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
(1R)-1-(4-methoxynaphthalen-1-yl)-3-methylbutan-1-amine;hydrochloride
CID 171213236
(3R)-3-amino-3-(2-methoxynaphthalen-1-yl)propanenitrile;hydrochloride
CID 171260616
(1S)-1-(4-methoxynaphthalen-1-yl)but-3-en-1-amine
CID 171232852
(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile
CID 130616932
(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
(1R)-1-(4-methoxynaphthalen-1-yl)hexan-1-amine;hydrochloride
CID 171213235
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propanenitrile
CID 171260650
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile (CID 171260239) is (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile is COc1ccc([C@@H](N)CC#N)c2ccccc12.
What is the InChIKey of (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile?
The InChIKey is BHSOKKZPFIKAIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O/c1-17-14-7-6-11(13(16)8-9-15)10-4-2-3-5-12(10)14/h2-7,13H,8,16H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile?
(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile has a molecular weight of 226.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile is sourced from PubChem (CID 171260239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).