2-(azepan-1-yl)-2-methylnonanenitrile

C16H30N2 — CID 63407747

IUPAC2-(azepan-1-yl)-2-methylnonanenitrile
SMILESCCCCCCCC(C)(C#N)N1CCCCCC1
InChIInChI=1S/C16H30N2/c1-3-4-5-6-9-12-16(2,15-17)18-13-10-7-8-11-14-18/h3-14H2,1-2H3
InChIKeyQHCQYNSDUCCICX-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.51
Rot. Bonds7

About 2-(azepan-1-yl)-2-methylnonanenitrile

2-(azepan-1-yl)-2-methylnonanenitrile (PubChem CID 63407747) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methylnonanenitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methylnonanenitrile
PubChem CID63407747
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name2-(azepan-1-yl)-2-methylnonanenitrile
SMILESCCCCCCCC(C)(C#N)N1CCCCCC1
InChIInChI=1S/C16H30N2/c1-3-4-5-6-9-12-16(2,15-17)18-13-10-7-8-11-14-18/h3-14H2,1-2H3
InChIKeyQHCQYNSDUCCICX-UHFFFAOYSA-N
XLogP4.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-2-methyloctanenitrile
CID 54889153
2-methyl-2-piperazin-1-ylheptanenitrile
CID 80557403
2-methyl-2-piperidin-1-ylbutanenitrile
CID 43802933
1-(7-methyltridecan-7-yl)pyrrolidine
CID 131990775
3-methyl-3-piperidin-1-yldecanoic acid
CID 64527597
2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
CID 152714978
1-(3-methylheptan-3-yl)piperidine
CID 154999026
2-(azepan-1-yl)-2-ethylbutanenitrile
CID 61058557
2-(azepan-1-yl)-2-methylundecan-3-one
CID 79050742
1-(7-methyltetradecan-7-ylsulfonyl)piperidine
CID 146587233
2-(azepan-1-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
CID 84751674
cyclopropane;octadecane
CID 174865519

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methylnonanenitrile?
The IUPAC name of 2-(azepan-1-yl)-2-methylnonanenitrile (CID 63407747) is 2-(azepan-1-yl)-2-methylnonanenitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-methylnonanenitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-methylnonanenitrile is CCCCCCCC(C)(C#N)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methylnonanenitrile?
The InChIKey is QHCQYNSDUCCICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-3-4-5-6-9-12-16(2,15-17)18-13-10-7-8-11-14-18/h3-14H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-methylnonanenitrile?
2-(azepan-1-yl)-2-methylnonanenitrile has a molecular weight of 250.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methylnonanenitrile is sourced from PubChem (CID 63407747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).