(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile

C10H13N3O — CID 130625338

IUPAC(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
SMILESCOc1ccc(N)c([C@@H](N)CC#N)c1
InChIInChI=1S/C10H13N3O/c1-14-7-2-3-9(12)8(6-7)10(13)4-5-11/h2-3,6,10H,4,12-13H2,1H3/t10-/m0/s1
InChIKeyHHNUYDUFSKUIKZ-JTQLQIEISA-N
MW191.23 g/mol
LogP1.19
Rot. Bonds3

About (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile

(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile (PubChem CID 130625338) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
PubChem CID130625338
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
SMILESCOc1ccc(N)c([C@@H](N)CC#N)c1
InChIInChI=1S/C10H13N3O/c1-14-7-2-3-9(12)8(6-7)10(13)4-5-11/h2-3,6,10H,4,12-13H2,1H3/t10-/m0/s1
InChIKeyHHNUYDUFSKUIKZ-JTQLQIEISA-N
XLogP1.19
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
CID 130043849
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013
2-(2-amino-5-methoxyphenyl)propanenitrile
CID 10464838
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile
CID 130616932
2-(difluoromethyl)-4-methoxyaniline
CID 45091134
1-amino-1-(2-amino-5-methoxyphenyl)propan-2-ol
CID 130000045
(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
CID 130744260
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile (CID 130625338) is (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile is COc1ccc(N)c([C@@H](N)CC#N)c1.
What is the InChIKey of (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile?
The InChIKey is HHNUYDUFSKUIKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13N3O/c1-14-7-2-3-9(12)8(6-7)10(13)4-5-11/h2-3,6,10H,4,12-13H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile?
(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile is sourced from PubChem (CID 130625338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).