3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C16H26N2 — CID 138580533

IUPAC3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCCCCCc1cc2c(cc1N)CCN(C)CC2
InChIInChI=1S/C16H26N2/c1-3-4-5-6-15-11-13-7-9-18(2)10-8-14(13)12-16(15)17/h11-12H,3-10,17H2,1-2H3
InChIKeyZSZWBSBMEJJILT-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.03
Rot. Bonds4

About 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine

3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 138580533) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound Name3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID138580533
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCCCCCc1cc2c(cc1N)CCN(C)CC2
InChIInChI=1S/C16H26N2/c1-3-4-5-6-15-11-13-7-9-18(2)10-8-14(13)12-16(15)17/h11-12H,3-10,17H2,1-2H3
InChIKeyZSZWBSBMEJJILT-UHFFFAOYSA-N
XLogP3.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 138580533) is 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine is CCCCCc1cc2c(cc1N)CCN(C)CC2.
What is the InChIKey of 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is ZSZWBSBMEJJILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-3-4-5-6-15-11-13-7-9-18(2)10-8-14(13)12-16(15)17/h11-12H,3-10,17H2,1-2H3.
What are the key properties of 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 246.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 138580533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).