2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine

C16H29N — CID 143713436

IUPAC2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
SMILESCCCC1=CC=NC(C)C(C)(CC(C)C)C1C
InChIInChI=1S/C16H29N/c1-7-8-15-9-10-17-14(5)16(6,13(15)4)11-12(2)3/h9-10,12-14H,7-8,11H2,1-6H3
InChIKeyLURIODZCSZRGRI-UHFFFAOYSA-N
MW235.41 g/mol
LogP4.87
Rot. Bonds4

About 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine

2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine (PubChem CID 143713436) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine.

Molecular Properties

Compound Name2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
PubChem CID143713436
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
SMILESCCCC1=CC=NC(C)C(C)(CC(C)C)C1C
InChIInChI=1S/C16H29N/c1-7-8-15-9-10-17-14(5)16(6,13(15)4)11-12(2)3/h9-10,12-14H,7-8,11H2,1-6H3
InChIKeyLURIODZCSZRGRI-UHFFFAOYSA-N
XLogP4.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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2-Butyl-3,5-dipropyl-2,3-dihydropyridine
CID 85526511
2-Propyl-2-(2,2,8,8-tetramethylnonan-5-yl)pyrrole
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2-Propyl-2-(2,2,8-trimethylnonan-5-yl)pyrrole
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2,4-diethyl-3-methyl-3,4-dihydro-2H-azepine
CID 68391441
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4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
CID 70894676
2-cyclopropyl-N-[(2S)-4,8-dimethylnon-7-en-2-yl]-3-methylheptan-1-imine
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2-[(3E)-4,5-dimethylhexa-3,5-dien-2-yl]-5-ethyl-3,3,4,4-tetramethyl-2H-pyrrole
CID 88589153
(5R)-5-[(Z)-6-ethyl-3,3,9-trimethyldec-5-enyl]-5,6,7,7a-tetrahydro-3H-indole
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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
The IUPAC name of 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine (CID 143713436) is 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine.
What is the SMILES notation for 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
The canonical SMILES for 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine is CCCC1=CC=NC(C)C(C)(CC(C)C)C1C.
What is the InChIKey of 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
The InChIKey is LURIODZCSZRGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-7-8-15-9-10-17-14(5)16(6,13(15)4)11-12(2)3/h9-10,12-14H,7-8,11H2,1-6H3.
What are the key properties of 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine has a molecular weight of 235.41 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine is sourced from PubChem (CID 143713436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).