5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile

C13H15ClN2 — CID 62494076

IUPAC5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc(Cl)cc1C#N)C1CC1
InChIInChI=1S/C13H15ClN2/c1-2-7-16(12-4-5-12)13-6-3-11(14)8-10(13)9-15/h3,6,8,12H,2,4-5,7H2,1H3
InChIKeyLQVZTRLVSNIIAX-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.59
Rot. Bonds4

About 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile

5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile (PubChem CID 62494076) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
PubChem CID62494076
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc(Cl)cc1C#N)C1CC1
InChIInChI=1S/C13H15ClN2/c1-2-7-16(12-4-5-12)13-6-3-11(14)8-10(13)9-15/h3,6,8,12H,2,4-5,7H2,1H3
InChIKeyLQVZTRLVSNIIAX-UHFFFAOYSA-N
XLogP3.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropyl(propyl)amino]-5-methylbenzonitrile
CID 107927022
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
CID 61295595
5-chloro-2-[cyclopentyl(ethyl)amino]benzonitrile
CID 62494913
5-chloro-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492568
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
2-[butyl(cyclopropyl)amino]-5-(chloromethyl)benzonitrile
CID 114063553
5-chloro-2-[cyclohexyl(methyl)amino]benzonitrile
CID 55078332
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
2-(2-aminobutyl)-5-chloro-N-cyclopropyl-N-propylaniline
CID 114860559
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile?
The IUPAC name of 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile (CID 62494076) is 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile?
The canonical SMILES for 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile is CCCN(c1ccc(Cl)cc1C#N)C1CC1.
What is the InChIKey of 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile?
The InChIKey is LQVZTRLVSNIIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-7-16(12-4-5-12)13-6-3-11(14)8-10(13)9-15/h3,6,8,12H,2,4-5,7H2,1H3.
What are the key properties of 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile?
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile is sourced from PubChem (CID 62494076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).