4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile

C17H24N2 — CID 114481111

IUPAC4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C17H24N2/c1-13(2)8-9-19(17-6-7-17)12-16-5-4-15(11-18)10-14(16)3/h4-5,10,13,17H,6-9,12H2,1-3H3
InChIKeyGWJHQOJVWHGXDX-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.88
Rot. Bonds6

About 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile

4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114481111) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114481111
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C17H24N2/c1-13(2)8-9-19(17-6-7-17)12-16-5-4-15(11-18)10-14(16)3/h4-5,10,13,17H,6-9,12H2,1-3H3
InChIKeyGWJHQOJVWHGXDX-UHFFFAOYSA-N
XLogP3.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
4-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78983163
3-[[cyclopentyl(3-methylbutyl)amino]methyl]benzonitrile
CID 78982950
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[2-[cyclopropyl(3-methylbutyl)amino]acetyl]benzonitrile
CID 78974112
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 79000673
N-(3-methylbutyl)-N-[[2-methyl-5-(methylaminomethyl)furan-3-yl]methyl]cyclopropanamine
CID 78990082
3-chloro-4-[[cyclopropyl(ethyl)amino]methyl]benzonitrile
CID 102665286
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
3-[[cyclopropyl(3-methylbutyl)amino]methyl]-2-methylaniline
CID 78973865

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile (CID 114481111) is 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN(CCC(C)C)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is GWJHQOJVWHGXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-13(2)8-9-19(17-6-7-17)12-16-5-4-15(11-18)10-14(16)3/h4-5,10,13,17H,6-9,12H2,1-3H3.
What are the key properties of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile?
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 256.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).