N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C15H23NO — CID 43759380

IUPACN-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCCNC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H23NO/c1-3-4-10-16-14-9-6-11-17-15-12(2)7-5-8-13(14)15/h5,7-8,14,16H,3-4,6,9-11H2,1-2H3
InChIKeyCCAMULYJNOALSK-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.60
Rot. Bonds4

About N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43759380) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43759380
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC NameN-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCCNC1CCCOc2c(C)cccc21
InChIInChI=1S/C15H23NO/c1-3-4-10-16-14-9-6-11-17-15-12(2)7-5-8-13(14)15/h5,7-8,14,16H,3-4,6,9-11H2,1-2H3
InChIKeyCCAMULYJNOALSK-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43511874
8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512197
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115894422
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
CID 102676080
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
N-[2-(cyclohexen-1-yl)ethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43766388
9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103931615
N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115728667

Frequently Asked Questions

What is the IUPAC name of N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43759380) is N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCCCNC1CCCOc2c(C)cccc21.
What is the InChIKey of N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is CCAMULYJNOALSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-3-4-10-16-14-9-6-11-17-15-12(2)7-5-8-13(14)15/h5,7-8,14,16H,3-4,6,9-11H2,1-2H3.
What are the key properties of N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 233.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43759380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).