1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile

C17H23ClN2 — CID 65089105

IUPAC1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile
SMILESCC(C)C1CCCC(C#N)(Nc2ccccc2Cl)CC1
InChIInChI=1S/C17H23ClN2/c1-13(2)14-6-5-10-17(12-19,11-9-14)20-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,5-6,9-11H2,1-2H3
InChIKeyRRMFBZXFRMZIMV-UHFFFAOYSA-N
MW290.84 g/mol
LogP5.25
Rot. Bonds3

About 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile

1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile (PubChem CID 65089105) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile
PubChem CID65089105
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile
SMILESCC(C)C1CCCC(C#N)(Nc2ccccc2Cl)CC1
InChIInChI=1S/C17H23ClN2/c1-13(2)14-6-5-10-17(12-19,11-9-14)20-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,5-6,9-11H2,1-2H3
InChIKeyRRMFBZXFRMZIMV-UHFFFAOYSA-N
XLogP5.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.84
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Chloroanilino)-2,3,3-trimethylbutanenitrile
CID 2729775
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CID 135080029
2-(4-Chloroanilino)-2-methyl-3-phenylpropanenitrile
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2-((4-Chlorophenyl)amino)-2-phenylpropanenitrile
CID 2786658
1-(4-Chloroanilino)cyclohexanecarbonitrile
CID 16004602
1-(2-Chloro-4-fluoroanilino)cycloheptane-1-carbonitrile
CID 165115754
1-(aminomethyl)-N-(2-chloro-4-fluorophenyl)cycloheptan-1-amine
CID 176257398
1-Anilino-1-cycloheptane carbonitrile
CID 12008890
1-(2-Chloroanilino)cyclopentane-1-carbonitrile
CID 243098
2-(3-Chloro-2-fluoroanilino)cycloheptane-1-carbonitrile
CID 55114417
2-(4-Chloro-3-fluoroanilino)cycloheptane-1-carbonitrile
CID 62741892
2-(4-Chloro-2-fluoroanilino)cycloheptane-1-carbonitrile
CID 62742611

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile (CID 65089105) is 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile is CC(C)C1CCCC(C#N)(Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile?
The InChIKey is RRMFBZXFRMZIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-13(2)14-6-5-10-17(12-19,11-9-14)20-16-8-4-3-7-15(16)18/h3-4,7-8,13-14,20H,5-6,9-11H2,1-2H3.
What are the key properties of 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile?
1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile has a molecular weight of 290.84 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-4-propan-2-ylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65089105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).