2-(heptan-2-ylamino)benzonitrile

C14H20N2 — CID 43100327

IUPAC2-(heptan-2-ylamino)benzonitrile
SMILESCCCCCC(C)Nc1ccccc1C#N
InChIInChI=1S/C14H20N2/c1-3-4-5-8-12(2)16-14-10-7-6-9-13(14)11-15/h6-7,9-10,12,16H,3-5,8H2,1-2H3
InChIKeySKINOPFWBWCFLV-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.94
Rot. Bonds6

About 2-(heptan-2-ylamino)benzonitrile

2-(heptan-2-ylamino)benzonitrile (PubChem CID 43100327) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(heptan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-(heptan-2-ylamino)benzonitrile
PubChem CID43100327
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-(heptan-2-ylamino)benzonitrile
SMILESCCCCCC(C)Nc1ccccc1C#N
InChIInChI=1S/C14H20N2/c1-3-4-5-8-12(2)16-14-10-7-6-9-13(14)11-15/h6-7,9-10,12,16H,3-5,8H2,1-2H3
InChIKeySKINOPFWBWCFLV-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(heptan-2-ylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(nonan-2-ylamino)benzonitrile
CID 43129839
2-(butan-2-ylamino)benzonitrile
CID 43178639
2-nitro-N-nonan-2-ylaniline
CID 43718170
2-bromo-N-nonan-2-ylaniline
CID 43129843
2-(1-methoxypropan-2-ylamino)benzonitrile
CID 43180296
[2-(heptan-2-ylamino)phenyl]methanol
CID 43743067
2-(dodecylamino)benzonitrile
CID 63488308
N-octan-2-yl-2-(trifluoromethyl)aniline
CID 43129732
2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026
2,3-dimethyl-N-nonan-2-ylaniline
CID 43129897
2-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 60966388
2-(hexan-2-ylamino)-3-methoxybenzonitrile
CID 107466667

Frequently Asked Questions

What is the IUPAC name of 2-(heptan-2-ylamino)benzonitrile?
The IUPAC name of 2-(heptan-2-ylamino)benzonitrile (CID 43100327) is 2-(heptan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-(heptan-2-ylamino)benzonitrile?
The canonical SMILES for 2-(heptan-2-ylamino)benzonitrile is CCCCCC(C)Nc1ccccc1C#N.
What is the InChIKey of 2-(heptan-2-ylamino)benzonitrile?
The InChIKey is SKINOPFWBWCFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-3-4-5-8-12(2)16-14-10-7-6-9-13(14)11-15/h6-7,9-10,12,16H,3-5,8H2,1-2H3.
What are the key properties of 2-(heptan-2-ylamino)benzonitrile?
2-(heptan-2-ylamino)benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptan-2-ylamino)benzonitrile is sourced from PubChem (CID 43100327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).