(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile

C10H11ClN2O — CID 130644013

IUPAC(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc([C@H](N)CC#N)c(Cl)c1
InChIInChI=1S/C10H11ClN2O/c1-14-7-2-3-8(9(11)6-7)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3/t10-/m1/s1
InChIKeyYBTLHKWJILOTNP-SNVBAGLBSA-N
MW210.66 g/mol
LogP2.26
Rot. Bonds3

About (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile

(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile (PubChem CID 130644013) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
PubChem CID130644013
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
SMILESCOc1ccc([C@H](N)CC#N)c(Cl)c1
InChIInChI=1S/C10H11ClN2O/c1-14-7-2-3-8(9(11)6-7)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3/t10-/m1/s1
InChIKeyYBTLHKWJILOTNP-SNVBAGLBSA-N
XLogP2.26
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
(3S)-3-amino-3-(2-amino-5-methoxyphenyl)propanenitrile
CID 130625338
(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
3-amino-3-(2-iodo-5-methoxyphenyl)propanenitrile
CID 130043849
3-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-amine
CID 116937731
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
(3R)-3-amino-3-(2-chloro-4-iodophenyl)propanenitrile
CID 131096429
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946359
2-(4-bromophenyl)-1-(2-chloro-4-methoxyphenyl)ethanamine
CID 43561802
1-(2-chloro-4-methoxyphenyl)-2-cyclobutylethanamine
CID 103162998

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile (CID 130644013) is (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile is COc1ccc([C@H](N)CC#N)c(Cl)c1.
What is the InChIKey of (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile?
The InChIKey is YBTLHKWJILOTNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-14-7-2-3-8(9(11)6-7)10(13)4-5-12/h2-3,6,10H,4,13H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile?
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile has a molecular weight of 210.66 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 130644013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).