3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile

C14H21N3 — CID 62895575

IUPAC3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile
SMILESCCCCCC(C)NCc1cccnc1C#N
InChIInChI=1S/C14H21N3/c1-3-4-5-7-12(2)17-11-13-8-6-9-16-14(13)10-15/h6,8-9,12,17H,3-5,7,11H2,1-2H3
InChIKeyMYLKBJLBJCRBSD-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.01
Rot. Bonds7

About 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile

3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile (PubChem CID 62895575) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile
PubChem CID62895575
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile
SMILESCCCCCC(C)NCc1cccnc1C#N
InChIInChI=1S/C14H21N3/c1-3-4-5-7-12(2)17-11-13-8-6-9-16-14(13)10-15/h6,8-9,12,17H,3-5,7,11H2,1-2H3
InChIKeyMYLKBJLBJCRBSD-UHFFFAOYSA-N
XLogP3.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile 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

3-[[1-(dimethylamino)propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 82939107
(2R)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83193919
(2S)-2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 83191619
2-[(2-cyano-3-pyridinyl)methylamino]propanoic acid
CID 62893418
3-[(2-methylpropylamino)methyl]pyridine-2-carbonitrile
CID 62895521
3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-[(4-butylanilino)methyl]pyridine-2-carbonitrile
CID 62893497
N-(pyrimidin-2-ylmethyl)hexan-2-amine
CID 62700861
2-[(heptan-2-ylamino)methyl]pyridin-3-amine
CID 104739927
N-(pyridin-2-ylmethyl)octan-2-amine
CID 43085262
N-[(2-chlorophenyl)methyl]nonan-2-amine
CID 43129766
3-[[(4-hydroxy-2-methylbutyl)amino]methyl]pyridine-2-carbonitrile
CID 66090692

Frequently Asked Questions

What is the IUPAC name of 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile (CID 62895575) is 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile is CCCCCC(C)NCc1cccnc1C#N.
What is the InChIKey of 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile?
The InChIKey is MYLKBJLBJCRBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-4-5-7-12(2)17-11-13-8-6-9-16-14(13)10-15/h6,8-9,12,17H,3-5,7,11H2,1-2H3.
What are the key properties of 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile?
3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile has a molecular weight of 231.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(heptan-2-ylamino)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62895575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).