4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane

C16H29N — CID 142006260

IUPAC4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane
SMILESCC.CC.CC1(C)CCNc2ccccc2C1
InChIInChI=1S/C12H17N.2C2H6/c1-12(2)7-8-13-11-6-4-3-5-10(11)9-12;2*1-2/h3-6,13H,7-9H2,1-2H3;2*1-2H3
InChIKeyVMLHTTRKXAVLQT-UHFFFAOYSA-N
MW235.41 g/mol
LogP5.12
Rot. Bonds

About 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane

4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane (PubChem CID 142006260) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane.

Molecular Properties

Compound Name4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane
PubChem CID142006260
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane
SMILESCC.CC.CC1(C)CCNc2ccccc2C1
InChIInChI=1S/C12H17N.2C2H6/c1-12(2)7-8-13-11-6-4-3-5-10(11)9-12;2*1-2/h3-6,13H,7-9H2,1-2H3;2*1-2H3
InChIKeyVMLHTTRKXAVLQT-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]
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2,2-dimethyl-1,3-dihydroindole;ethane
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2,3,4,5-tetrahydro-1H-1-benzazepine
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2,3-dihydro-1H-indole;ethanamine
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CID 166454859
2,3-dihydro-1H-benzimidazole;2,3-dihydro-1H-indole
CID 142166123
6,6,8,8-tetramethyl-7,9-dihydro-5H-benzo[7]annulene
CID 23270637
4-tert-butyl-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
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ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine
CID 142101611

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane?
The IUPAC name of 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane (CID 142006260) is 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane.
What is the SMILES notation for 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane?
The canonical SMILES for 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane is CC.CC.CC1(C)CCNc2ccccc2C1.
What is the InChIKey of 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane?
The InChIKey is VMLHTTRKXAVLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.2C2H6/c1-12(2)7-8-13-11-6-4-3-5-10(11)9-12;2*1-2/h3-6,13H,7-9H2,1-2H3;2*1-2H3.
What are the key properties of 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane?
4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane has a molecular weight of 235.41 g/mol, XLogP of 5.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane is sourced from PubChem (CID 142006260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).