3-hexyl-3-methyl-2-(methylamino)nonanenitrile

C17H34N2 — CID 54079677

IUPAC3-hexyl-3-methyl-2-(methylamino)nonanenitrile
SMILESCCCCCCC(C)(CCCCCC)C(C#N)NC
InChIInChI=1S/C17H34N2/c1-5-7-9-11-13-17(3,16(15-18)19-4)14-12-10-8-6-2/h16,19H,5-14H2,1-4H3
InChIKeyMMETUKKGVRCLGG-UHFFFAOYSA-N
MW266.47 g/mol
LogP5.05
Rot. Bonds12

About 3-hexyl-3-methyl-2-(methylamino)nonanenitrile

3-hexyl-3-methyl-2-(methylamino)nonanenitrile (PubChem CID 54079677) has the molecular formula C17H34N2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 3-hexyl-3-methyl-2-(methylamino)nonanenitrile.

Molecular Properties

Compound Name3-hexyl-3-methyl-2-(methylamino)nonanenitrile
PubChem CID54079677
Molecular FormulaC17H34N2
Molecular Weight266.47 g/mol
Exact Mass266.27
IUPAC Name3-hexyl-3-methyl-2-(methylamino)nonanenitrile
SMILESCCCCCCC(C)(CCCCCC)C(C#N)NC
InChIInChI=1S/C17H34N2/c1-5-7-9-11-13-17(3,16(15-18)19-4)14-12-10-8-6-2/h16,19H,5-14H2,1-4H3
InChIKeyMMETUKKGVRCLGG-UHFFFAOYSA-N
XLogP5.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hexyl-3-methyl-2-(methylamino)nonanenitrile 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-[2-[(1-Cyano-3,5,5-trimethylhexyl)amino]ethylamino]-4,6,6-trimethylheptanenitrile
CID 221359
6-[(Pentylamino)methyl]-6-propylundecane-5,7-diamine
CID 12508680
4-(Decylamino)-3,3-dimethylbutanenitrile
CID 21082820
3-hexyl-2-N,3-dimethylnonane-1,2-diamine
CID 54188638
2,4,4-Trimethyl-azacyclotetradecane
CID 68329634
5,6-Diamino-3,4,4-trimethyl-2-(methylamino)octanenitrile
CID 87642294
6-Amino-2-hexyl-7,7-dimethyloctanenitrile
CID 87865831
2-[3-(2,2-Dimethylpropylamino)propyl]octanenitrile
CID 87865835
2-Ethyl-2-(tridecylamino)dodecanenitrile
CID 88731227
(2S)-5-N-butyl-3,3,7,7-tetramethyloctane-2,5-diamine
CID 89325605
N,3,8-trimethyl-3-(4-methylpentyl)undecan-2-amine
CID 90929199
4,6-diethyl-N,4,6-trimethyldodecan-5-amine
CID 91364063

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-3-methyl-2-(methylamino)nonanenitrile?
The IUPAC name of 3-hexyl-3-methyl-2-(methylamino)nonanenitrile (CID 54079677) is 3-hexyl-3-methyl-2-(methylamino)nonanenitrile.
What is the SMILES notation for 3-hexyl-3-methyl-2-(methylamino)nonanenitrile?
The canonical SMILES for 3-hexyl-3-methyl-2-(methylamino)nonanenitrile is CCCCCCC(C)(CCCCCC)C(C#N)NC.
What is the InChIKey of 3-hexyl-3-methyl-2-(methylamino)nonanenitrile?
The InChIKey is MMETUKKGVRCLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2/c1-5-7-9-11-13-17(3,16(15-18)19-4)14-12-10-8-6-2/h16,19H,5-14H2,1-4H3.
What are the key properties of 3-hexyl-3-methyl-2-(methylamino)nonanenitrile?
3-hexyl-3-methyl-2-(methylamino)nonanenitrile has a molecular weight of 266.47 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-3-methyl-2-(methylamino)nonanenitrile is sourced from PubChem (CID 54079677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).