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

C19H28N2 — CID 104575046

IUPAC3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H28N2/c1-14-5-6-16(12-20)11-18(14)21-13-15-7-9-17(10-8-15)19(2,3)4/h5-6,11,15,17,21H,7-10,13H2,1-4H3
InChIKeyNCNYFGCMBOSTEP-UHFFFAOYSA-N
MW284.45 g/mol
LogP5.13
Rot. Bonds3

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

3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile (PubChem CID 104575046) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
PubChem CID104575046
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H28N2/c1-14-5-6-16(12-20)11-18(14)21-13-15-7-9-17(10-8-15)19(2,3)4/h5-6,11,15,17,21H,7-10,13H2,1-4H3
InChIKeyNCNYFGCMBOSTEP-UHFFFAOYSA-N
XLogP5.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
CID 80555575
3-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-4-methylbenzonitrile
CID 103276720
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
CID 62103379
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
CID 106120182
N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
CID 104574833
5-[(4-tert-butylcyclohexyl)methylamino]-2-methylphenol
CID 107700302
N-[(4-tert-butylcyclohexyl)methyl]-3-iodo-4-methylaniline
CID 104574906
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile?
The IUPAC name of 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile (CID 104575046) is 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCC1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile?
The InChIKey is NCNYFGCMBOSTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c1-14-5-6-16(12-20)11-18(14)21-13-15-7-9-17(10-8-15)19(2,3)4/h5-6,11,15,17,21H,7-10,13H2,1-4H3.
What are the key properties of 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile?
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile has a molecular weight of 284.45 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile is sourced from PubChem (CID 104575046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).