4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile

C18H26N2 — CID 78983163

IUPAC4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
SMILESCC(C)CCN(Cc1ccc(C#N)cc1)C1CCCC1
InChIInChI=1S/C18H26N2/c1-15(2)11-12-20(18-5-3-4-6-18)14-17-9-7-16(13-19)8-10-17/h7-10,15,18H,3-6,11-12,14H2,1-2H3
InChIKeyDCQVWUWYKVRNCQ-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.35
Rot. Bonds6

About 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile

4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile (PubChem CID 78983163) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
PubChem CID78983163
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
SMILESCC(C)CCN(Cc1ccc(C#N)cc1)C1CCCC1
InChIInChI=1S/C18H26N2/c1-15(2)11-12-20(18-5-3-4-6-18)14-17-9-7-16(13-19)8-10-17/h7-10,15,18H,3-6,11-12,14H2,1-2H3
InChIKeyDCQVWUWYKVRNCQ-UHFFFAOYSA-N
XLogP4.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78982950
3-[(4-cyanophenyl)methyl-cyclopentylamino]-2-methylpropanoic acid
CID 82330003
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 114481111
4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
CID 78974112
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
2-(4-cyanophenyl)-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78990662
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-(3-methylbutyl)cyclopentanamine
CID 102771592
N-[[5-(methylaminomethyl)thiophen-2-yl]methyl]-N-(3-methylbutyl)cyclopentanamine
CID 107557209
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-N-(3-methylbutyl)cyclopropanamine
CID 103998191
2-[(4-cyanophenyl)methyl-methylamino]-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87016437
3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol
CID 82982839
2-[benzyl(3-methylbutyl)amino]cyclohexan-1-one
CID 166083528

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile (CID 78983163) is 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile is CC(C)CCN(Cc1ccc(C#N)cc1)C1CCCC1.
What is the InChIKey of 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
The InChIKey is DCQVWUWYKVRNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-15(2)11-12-20(18-5-3-4-6-18)14-17-9-7-16(13-19)8-10-17/h7-10,15,18H,3-6,11-12,14H2,1-2H3.
What are the key properties of 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile?
4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile has a molecular weight of 270.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile is sourced from PubChem (CID 78983163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).