1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile

C16H21ClN2 — CID 65088439

IUPAC1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2/c1-15(2)7-4-8-16(12-18,10-9-15)19-14-6-3-5-13(17)11-14/h3,5-6,11,19H,4,7-10H2,1-2H3
InChIKeyZUTCOZJVCLLJDC-UHFFFAOYSA-N
MW276.81 g/mol
LogP5.00
Rot. Bonds2

About 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile

1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile (PubChem CID 65088439) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
PubChem CID65088439
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H21ClN2/c1-15(2)7-4-8-16(12-18,10-9-15)19-14-6-3-5-13(17)11-14/h3,5-6,11,19H,4,7-10H2,1-2H3
InChIKeyZUTCOZJVCLLJDC-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloroanilino)-5,5-dimethylthiane-3-carbonitrile
CID 79959016
4-(3-chloroanilino)-1-methylpiperidine-4-carbonitrile
CID 54887111
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
CID 65088959
1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088540
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
2'-bromo-1-(3-chloroanilino)spiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164582193
8-(3-fluoroanilino)spiro[4.5]decane-8-carbonitrile
CID 114818285
2'-bromo-1-(3-chloroanilino)-5'-methoxyspiro[cyclohexane-4,1'-indene]-1-carbonitrile
CID 164583581
1-(benzylamino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65087940
4-(3-chloroanilino)-1-(1,2-dihydroacenaphthylen-1-yl)piperidine-4-carbonitrile
CID 23298898
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
3-chloro-N-(2,2-dimethylcyclopentyl)aniline
CID 79865179

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile (CID 65088439) is 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile is CC1(C)CCCC(C#N)(Nc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
The InChIKey is ZUTCOZJVCLLJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-15(2)7-4-8-16(12-18,10-9-15)19-14-6-3-5-13(17)11-14/h3,5-6,11,19H,4,7-10H2,1-2H3.
What are the key properties of 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile has a molecular weight of 276.81 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65088439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).