3-[(5-methylheptan-3-ylamino)methyl]benzonitrile

C16H24N2 — CID 54936700

IUPAC3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
SMILESCCC(C)CC(CC)NCc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-4-13(3)9-16(5-2)18-12-15-8-6-7-14(10-15)11-17/h6-8,10,13,16,18H,4-5,9,12H2,1-3H3
InChIKeyXQAICACZIGQBQE-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.86
Rot. Bonds7

About 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile

3-[(5-methylheptan-3-ylamino)methyl]benzonitrile (PubChem CID 54936700) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
PubChem CID54936700
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
SMILESCCC(C)CC(CC)NCc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-4-13(3)9-16(5-2)18-12-15-8-6-7-14(10-15)11-17/h6-8,10,13,16,18H,4-5,9,12H2,1-3H3
InChIKeyXQAICACZIGQBQE-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(3-methylpentyl)benzonitrile
CID 57198276
3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 104922914
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
5-methyl-N-(pyridin-3-ylmethyl)heptan-3-amine
CID 43204922
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile (CID 54936700) is 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile is CCC(C)CC(CC)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile?
The InChIKey is XQAICACZIGQBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-4-13(3)9-16(5-2)18-12-15-8-6-7-14(10-15)11-17/h6-8,10,13,16,18H,4-5,9,12H2,1-3H3.
What are the key properties of 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile?
3-[(5-methylheptan-3-ylamino)methyl]benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylheptan-3-ylamino)methyl]benzonitrile is sourced from PubChem (CID 54936700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).