3-[(hexan-2-ylamino)methyl]benzonitrile

C14H20N2 — CID 60918563

IUPAC3-[(hexan-2-ylamino)methyl]benzonitrile
SMILESCCCCC(C)NCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2/c1-3-4-6-12(2)16-11-14-8-5-7-13(9-14)10-15/h5,7-9,12,16H,3-4,6,11H2,1-2H3
InChIKeyQEXMDHOKMIEZEB-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.23
Rot. Bonds6

About 3-[(hexan-2-ylamino)methyl]benzonitrile

3-[(hexan-2-ylamino)methyl]benzonitrile (PubChem CID 60918563) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-[(hexan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(hexan-2-ylamino)methyl]benzonitrile
PubChem CID60918563
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-[(hexan-2-ylamino)methyl]benzonitrile
SMILESCCCCC(C)NCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2/c1-3-4-6-12(2)16-11-14-8-5-7-13(9-14)10-15/h5,7-9,12,16H,3-4,6,11H2,1-2H3
InChIKeyQEXMDHOKMIEZEB-UHFFFAOYSA-N
XLogP3.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(octan-2-ylamino)methyl]benzonitrile
CID 43230027
N-[[3-(difluoromethyl)phenyl]methyl]hexan-2-amine
CID 115526455
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 43435005
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
CID 54936700
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
(2R)-N-benzylheptan-2-amine
CID 14923313

Frequently Asked Questions

What is the IUPAC name of 3-[(hexan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(hexan-2-ylamino)methyl]benzonitrile (CID 60918563) is 3-[(hexan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(hexan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(hexan-2-ylamino)methyl]benzonitrile is CCCCC(C)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(hexan-2-ylamino)methyl]benzonitrile?
The InChIKey is QEXMDHOKMIEZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-3-4-6-12(2)16-11-14-8-5-7-13(9-14)10-15/h5,7-9,12,16H,3-4,6,11H2,1-2H3.
What are the key properties of 3-[(hexan-2-ylamino)methyl]benzonitrile?
3-[(hexan-2-ylamino)methyl]benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hexan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 60918563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).