4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile

C17H24N2 — CID 114481012

IUPAC4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C1CCCCCC1
InChIInChI=1S/C17H24N2/c1-14-11-15(12-18)9-10-16(14)13-19(2)17-7-5-3-4-6-8-17/h9-11,17H,3-8,13H2,1-2H3
InChIKeyPSTXJAQUTWLDPC-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.02
Rot. Bonds3

About 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile

4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114481012) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114481012
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)C1CCCCCC1
InChIInChI=1S/C17H24N2/c1-14-11-15(12-18)9-10-16(14)13-19(2)17-7-5-3-4-6-8-17/h9-11,17H,3-8,13H2,1-2H3
InChIKeyPSTXJAQUTWLDPC-UHFFFAOYSA-N
XLogP4.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111
2-[[cyclohexyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760538
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
N-[(2,4-dimethylphenyl)methyl]-N-methylpiperidin-4-amine
CID 83713467
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957

Frequently Asked Questions

What is the IUPAC name of 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile (CID 114481012) is 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN(C)C1CCCCCC1.
What is the InChIKey of 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is PSTXJAQUTWLDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-14-11-15(12-18)9-10-16(14)13-19(2)17-7-5-3-4-6-8-17/h9-11,17H,3-8,13H2,1-2H3.
What are the key properties of 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile?
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).