4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine

C16H29N — CID 123656269

IUPAC4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine
SMILESCCCCC(CCCC)C1=CC(C)CCN=C1
InChIInChI=1S/C16H29N/c1-4-6-8-15(9-7-5-2)16-12-14(3)10-11-17-13-16/h12-15H,4-11H2,1-3H3
InChIKeyMICJHJTYIKDTCH-UHFFFAOYSA-N
MW235.41 g/mol
LogP5.02
Rot. Bonds7

About 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine

4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine (PubChem CID 123656269) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine
PubChem CID123656269
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine
SMILESCCCCC(CCCC)C1=CC(C)CCN=C1
InChIInChI=1S/C16H29N/c1-4-6-8-15(9-7-5-2)16-12-14(3)10-11-17-13-16/h12-15H,4-11H2,1-3H3
InChIKeyMICJHJTYIKDTCH-UHFFFAOYSA-N
XLogP5.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-ethyl-N-henicosylhex-2-en-1-imine
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3,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-azepine
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4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
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(2Z)-2-ethylidene-N,4-dimethylhexan-1-imine
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1-(5-ethyl-2-methylcyclohexen-1-yl)-N-propylmethanimine
CID 89623742
(Z)-N-methyl-2-(2-methylpropyl)pent-2-en-1-imine
CID 90701519
3-methyl-2-(3-methylheptyl)-4H-azepine
CID 90756270
3-(2-Methylbutylidene)-4-propyl-2,4,5,6,7,8-hexahydroazonine
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CID 90902116
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine?
The IUPAC name of 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine (CID 123656269) is 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine?
The canonical SMILES for 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine is CCCCC(CCCC)C1=CC(C)CCN=C1.
What is the InChIKey of 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine?
The InChIKey is MICJHJTYIKDTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-4-6-8-15(9-7-5-2)16-12-14(3)10-11-17-13-16/h12-15H,4-11H2,1-3H3.
What are the key properties of 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine?
4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine has a molecular weight of 235.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-nonan-5-yl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 123656269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).