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

C16H24N2 — CID 43230027

IUPAC3-[(octan-2-ylamino)methyl]benzonitrile
SMILESCCCCCCC(C)NCc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-3-4-5-6-8-14(2)18-13-16-10-7-9-15(11-16)12-17/h7,9-11,14,18H,3-6,8,13H2,1-2H3
InChIKeyNLSWIGIIBHTMNA-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.01
Rot. Bonds8

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

3-[(octan-2-ylamino)methyl]benzonitrile (PubChem CID 43230027) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-[(octan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(octan-2-ylamino)methyl]benzonitrile
PubChem CID43230027
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-[(octan-2-ylamino)methyl]benzonitrile
SMILESCCCCCCC(C)NCc1cccc(C#N)c1
InChIInChI=1S/C16H24N2/c1-3-4-5-6-8-14(2)18-13-16-10-7-9-15(11-16)12-17/h7,9-11,14,18H,3-6,8,13H2,1-2H3
InChIKeyNLSWIGIIBHTMNA-UHFFFAOYSA-N
XLogP4.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(hexan-2-ylamino)methyl]benzonitrile
CID 60918563
N-benzylnonadecan-2-amine;hydrochloride
CID 173191574
(2R)-N-benzylheptan-2-amine
CID 14923313
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834
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
N-[[3-(difluoromethyl)phenyl]methyl]hexan-2-amine
CID 115526455
3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
CID 54936700
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
CID 107104430

Frequently Asked Questions

What is the IUPAC name of 3-[(octan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(octan-2-ylamino)methyl]benzonitrile (CID 43230027) is 3-[(octan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(octan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(octan-2-ylamino)methyl]benzonitrile is CCCCCCC(C)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[(octan-2-ylamino)methyl]benzonitrile?
The InChIKey is NLSWIGIIBHTMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-3-4-5-6-8-14(2)18-13-16-10-7-9-15(11-16)12-17/h7,9-11,14,18H,3-6,8,13H2,1-2H3.
What are the key properties of 3-[(octan-2-ylamino)methyl]benzonitrile?
3-[(octan-2-ylamino)methyl]benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(octan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 43230027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).