N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine

C18H28N2 — CID 81005492

IUPACN-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1CCC1N1CCc2ccccc2CC1
InChIInChI=1S/C18H28N2/c1-2-11-19-14-17-7-8-18(17)20-12-9-15-5-3-4-6-16(15)10-13-20/h3-6,17-19H,2,7-14H2,1H3
InChIKeyPMIWLUQEUOLDRN-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.87
Rot. Bonds5

About N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine

N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine (PubChem CID 81005492) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine
PubChem CID81005492
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1CCC1N1CCc2ccccc2CC1
InChIInChI=1S/C18H28N2/c1-2-11-19-14-17-7-8-18(17)20-12-9-15-5-3-4-6-16(15)10-13-20/h3-6,17-19H,2,7-14H2,1H3
InChIKeyPMIWLUQEUOLDRN-UHFFFAOYSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine (CID 81005492) is N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine is CCCNCC1CCC1N1CCc2ccccc2CC1.
What is the InChIKey of N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine?
The InChIKey is PMIWLUQEUOLDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-11-19-14-17-7-8-18(17)20-12-9-15-5-3-4-6-16(15)10-13-20/h3-6,17-19H,2,7-14H2,1H3.
What are the key properties of N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine?
N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine has a molecular weight of 272.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 81005492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).