3-amino-3-(4-amino-3-chlorophenyl)propanenitrile

C9H10ClN3 — CID 55268479

IUPAC3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
SMILESN#CCC(N)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H10ClN3/c10-7-5-6(1-2-9(7)13)8(12)3-4-11/h1-2,5,8H,3,12-13H2
InChIKeyBJPQGBAENAQDPS-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.84
Rot. Bonds2

About 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile

3-amino-3-(4-amino-3-chlorophenyl)propanenitrile (PubChem CID 55268479) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
PubChem CID55268479
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
SMILESN#CCC(N)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H10ClN3/c10-7-5-6(1-2-9(7)13)8(12)3-4-11/h1-2,5,8H,3,12-13H2
InChIKeyBJPQGBAENAQDPS-UHFFFAOYSA-N
XLogP1.84
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
CID 130619063
(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine
CID 66516675
(3S)-3-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanenitrile;hydrochloride
CID 171260024
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
(3R)-3-amino-3-(2-chloro-4-pyridinyl)propanenitrile
CID 55276398
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
(3R)-3-amino-3-(3,5-dichlorophenyl)propanenitrile;hydrochloride
CID 171260377
(4R)-4-amino-4-(3,4-dichlorophenyl)butanenitrile
CID 86705554
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile?
The IUPAC name of 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile (CID 55268479) is 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile.
What is the SMILES notation for 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile?
The canonical SMILES for 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile is N#CCC(N)c1ccc(N)c(Cl)c1.
What is the InChIKey of 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile?
The InChIKey is BJPQGBAENAQDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3/c10-7-5-6(1-2-9(7)13)8(12)3-4-11/h1-2,5,8H,3,12-13H2.
What are the key properties of 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile?
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile has a molecular weight of 195.65 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-amino-3-chlorophenyl)propanenitrile is sourced from PubChem (CID 55268479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).