5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]

C16H23N — CID 3148804

IUPAC5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
SMILESCC1CC2(CCCCC2)NCc2ccccc21
InChIInChI=1S/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3
InChIKeyLRJMQASJCMVYKC-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.99
Rot. Bonds

About 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]

5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] (PubChem CID 3148804) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane].

Molecular Properties

Compound Name5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
PubChem CID3148804
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
SMILESCC1CC2(CCCCC2)NCc2ccccc21
InChIInChI=1S/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3
InChIKeyLRJMQASJCMVYKC-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]?
The IUPAC name of 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] (CID 3148804) is 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane].
What is the SMILES notation for 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]?
The canonical SMILES for 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] is CC1CC2(CCCCC2)NCc2ccccc21.
What is the InChIKey of 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]?
The InChIKey is LRJMQASJCMVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3.
What are the key properties of 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]?
5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] has a molecular weight of 229.37 g/mol, XLogP of 3.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylspiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] is sourced from PubChem (CID 3148804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).