1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile

C17H23ClN2 — CID 65088959

IUPAC1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
SMILESCCCC1CCCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2/c1-2-5-14-6-4-10-17(13-19,11-9-14)20-16-8-3-7-15(18)12-16/h3,7-8,12,14,20H,2,4-6,9-11H2,1H3
InChIKeyUUMWPEUEASCNKF-UHFFFAOYSA-N
MW290.84 g/mol
LogP5.39
Rot. Bonds4

About 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile

1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile (PubChem CID 65088959) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
PubChem CID65088959
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
SMILESCCCC1CCCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN2/c1-2-5-14-6-4-10-17(13-19,11-9-14)20-16-8-3-7-15(18)12-16/h3,7-8,12,14,20H,2,4-6,9-11H2,1H3
InChIKeyUUMWPEUEASCNKF-UHFFFAOYSA-N
XLogP5.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
CID 63464918
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
1-(aminomethyl)-N-(3-chlorophenyl)-4-propylcycloheptan-1-amine
CID 65384018
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088439
[1-(3-chloroanilino)-4-propylcyclohexyl]methanol
CID 63428476
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
4-ethyl-1-(4-methylanilino)cycloheptane-1-carbonitrile
CID 65088189
1-(cycloheptylamino)-4-propylcycloheptane-1-carbonitrile
CID 65089014
1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile
CID 54886374
3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
1-[2-(dimethylamino)ethylamino]-4-propylcycloheptane-1-carbonitrile
CID 65089402

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile (CID 65088959) is 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile is CCCC1CCCC(C#N)(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile?
The InChIKey is UUMWPEUEASCNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-2-5-14-6-4-10-17(13-19,11-9-14)20-16-8-3-7-15(18)12-16/h3,7-8,12,14,20H,2,4-6,9-11H2,1H3.
What are the key properties of 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile?
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile has a molecular weight of 290.84 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65088959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).