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

C10H13N3O — CID 130616932

IUPAC(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile
SMILESCOc1c(N)cccc1[C@@H](N)CC#N
InChIInChI=1S/C10H13N3O/c1-14-10-7(8(12)5-6-11)3-2-4-9(10)13/h2-4,8H,5,12-13H2,1H3/t8-/m0/s1
InChIKeyUTJWMQAIKMWQJK-QMMMGPOBSA-N
MW191.23 g/mol
LogP1.19
Rot. Bonds3

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

(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile (PubChem CID 130616932) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile
PubChem CID130616932
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile
SMILESCOc1c(N)cccc1[C@@H](N)CC#N
InChIInChI=1S/C10H13N3O/c1-14-10-7(8(12)5-6-11)3-2-4-9(10)13/h2-4,8H,5,12-13H2,1H3/t8-/m0/s1
InChIKeyUTJWMQAIKMWQJK-QMMMGPOBSA-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

(3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanenitrile
CID 171260239
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
CID 130625338
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
CID 171260205
(3S)-3-amino-3-(4-amino-2-methoxy-3-pyridinyl)propanenitrile
CID 130617210
(3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 171260551
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propanenitrile
CID 171260650
(3S)-3-amino-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 95452478

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile (CID 130616932) is (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile is COc1c(N)cccc1[C@@H](N)CC#N.
What is the InChIKey of (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile?
The InChIKey is UTJWMQAIKMWQJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13N3O/c1-14-10-7(8(12)5-6-11)3-2-4-9(10)13/h2-4,8H,5,12-13H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile?
(3S)-3-amino-3-(3-amino-2-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-(3-amino-2-methoxyphenyl)propanenitrile is sourced from PubChem (CID 130616932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).