3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile

C14H20ClN3 — CID 63087550

IUPAC3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
SMILESCCCN(CCN(C)C)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H20ClN3/c1-4-7-18(9-8-17(2)3)14-6-5-12(11-16)10-13(14)15/h5-6,10H,4,7-9H2,1-3H3
InChIKeyCLNIMPMWVCWLEU-UHFFFAOYSA-N
MW265.79 g/mol
LogP2.99
Rot. Bonds6

About 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile

3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile (PubChem CID 63087550) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
PubChem CID63087550
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
SMILESCCCN(CCN(C)C)c1ccc(C#N)cc1Cl
InChIInChI=1S/C14H20ClN3/c1-4-7-18(9-8-17(2)3)14-6-5-12(11-16)10-13(14)15/h5-6,10H,4,7-9H2,1-3H3
InChIKeyCLNIMPMWVCWLEU-UHFFFAOYSA-N
XLogP2.99
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 55220672
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812
2-chloro-4-methyl-N,N-dipropylaniline
CID 142078199
N-(2-chloro-4-cyanophenyl)-N-methylpropanamide
CID 44597129
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzenecarboximidamide
CID 63087227
2-(2-chloro-4-cyano-N-ethylanilino)acetamide
CID 103102412
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109
N'-[4-chloro-2-(chloromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 114846580

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile (CID 63087550) is 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile is CCCN(CCN(C)C)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile?
The InChIKey is CLNIMPMWVCWLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-4-7-18(9-8-17(2)3)14-6-5-12(11-16)10-13(14)15/h5-6,10H,4,7-9H2,1-3H3.
What are the key properties of 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile?
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile has a molecular weight of 265.79 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile is sourced from PubChem (CID 63087550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).