3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile

C13H17ClN2 — CID 63087879

IUPAC3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc(C#N)cc1Cl)C(C)C
InChIInChI=1S/C13H17ClN2/c1-4-7-16(10(2)3)13-6-5-11(9-15)8-12(13)14/h5-6,8,10H,4,7H2,1-3H3
InChIKeyORQQCUNXCQOCEU-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.84
Rot. Bonds4

About 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile

3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile (PubChem CID 63087879) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
PubChem CID63087879
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc(C#N)cc1Cl)C(C)C
InChIInChI=1S/C13H17ClN2/c1-4-7-16(10(2)3)13-6-5-11(9-15)8-12(13)14/h5-6,8,10H,4,7H2,1-3H3
InChIKeyORQQCUNXCQOCEU-UHFFFAOYSA-N
XLogP3.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 81149224
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
4-[(1R)-1-aminoethyl]-2-chloro-N-propan-2-yl-N-propylaniline
CID 55190463
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
2-chloro-4-[1-(ethylamino)ethyl]-N-propan-2-yl-N-propylaniline
CID 63533725
3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 55220672
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 61146675
3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
CID 107081860
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
N-(2-chloro-4-cyanophenyl)-N-methylpropanamide
CID 44597129

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile (CID 63087879) is 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile is CCCN(c1ccc(C#N)cc1Cl)C(C)C.
What is the InChIKey of 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile?
The InChIKey is ORQQCUNXCQOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-4-7-16(10(2)3)13-6-5-11(9-15)8-12(13)14/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile?
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile has a molecular weight of 236.75 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile is sourced from PubChem (CID 63087879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).