4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile

C18H25ClN2 — CID 107807374

IUPAC4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
SMILESCC(C)(C)C1CCC(CNc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2/c1-18(2,3)15-7-4-13(5-8-15)12-21-17-9-6-14(11-20)10-16(17)19/h6,9-10,13,15,21H,4-5,7-8,12H2,1-3H3
InChIKeyCSSSUWRUTPGVAV-UHFFFAOYSA-N
MW304.87 g/mol
LogP5.48
Rot. Bonds3

About 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile

4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile (PubChem CID 107807374) has the molecular formula C18H25ClN2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
PubChem CID107807374
Molecular FormulaC18H25ClN2
Molecular Weight304.87 g/mol
Exact Mass304.17
IUPAC Name4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
SMILESCC(C)(C)C1CCC(CNc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C18H25ClN2/c1-18(2,3)15-7-4-13(5-8-15)12-21-17-9-6-14(11-20)10-16(17)19/h6,9-10,13,15,21H,4-5,7-8,12H2,1-3H3
InChIKeyCSSSUWRUTPGVAV-UHFFFAOYSA-N
XLogP5.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.87
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046
N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
CID 104574833
3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
CID 114147400
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
CID 63899175
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile
CID 63683009
3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile
CID 107807172
2-chloro-N-(cyclopropylmethyl)-4-methoxyaniline
CID 130877520
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 55181973
2,4-dichloro-N-(cyclobutylmethyl)aniline
CID 65458024

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile (CID 107807374) is 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile is CC(C)(C)C1CCC(CNc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile?
The InChIKey is CSSSUWRUTPGVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-18(2,3)15-7-4-13(5-8-15)12-21-17-9-6-14(11-20)10-16(17)19/h6,9-10,13,15,21H,4-5,7-8,12H2,1-3H3.
What are the key properties of 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile?
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile has a molecular weight of 304.87 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile is sourced from PubChem (CID 107807374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).