5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile

C15H20ClN3 — CID 62493841

IUPAC5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
SMILESCCCN1CCC(Nc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-2-7-19-8-5-14(6-9-19)18-15-4-3-13(16)10-12(15)11-17/h3-4,10,14,18H,2,5-9H2,1H3
InChIKeyHOYQQLMGDTVTFH-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.50
Rot. Bonds4

About 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile

5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile (PubChem CID 62493841) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
PubChem CID62493841
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
SMILESCCCN1CCC(Nc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C15H20ClN3/c1-2-7-19-8-5-14(6-9-19)18-15-4-3-13(16)10-12(15)11-17/h3-4,10,14,18H,2,5-9H2,1H3
InChIKeyHOYQQLMGDTVTFH-UHFFFAOYSA-N
XLogP3.50
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-1-propylpiperidin-4-amine
CID 43716478
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
N-(2,5-dichlorophenyl)-1-propylazepan-4-amine
CID 65072419
2-chloro-6-[(1-propylpiperidin-4-yl)amino]pyridine-4-carbonitrile
CID 83074101
5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile
CID 133305607
5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile
CID 103704814
7-chloro-N-(1-propylpiperidin-4-yl)quinolin-4-amine
CID 60667072
N-(5-chloro-2-methoxyphenyl)-1-propylazepan-4-amine
CID 65072787
2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 104717791
2-[[1-(2-aminoethyl)piperidin-4-yl]amino]benzonitrile
CID 117027563
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-propylpiperidin-4-amine
CID 43714560

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile (CID 62493841) is 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile is CCCN1CCC(Nc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is HOYQQLMGDTVTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-2-7-19-8-5-14(6-9-19)18-15-4-3-13(16)10-12(15)11-17/h3-4,10,14,18H,2,5-9H2,1H3.
What are the key properties of 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile?
5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 62493841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).