1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine

C13H17BrClN — CID 80689957

IUPAC1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)cc1)CC1CC(Br)C1
InChIInChI=1S/C13H17BrClN/c1-16(9-11-6-12(14)7-11)8-10-2-4-13(15)5-3-10/h2-5,11-12H,6-9H2,1H3
InChIKeySBOYFXGJHCOLSD-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.95
Rot. Bonds4

About 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine

1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine (PubChem CID 80689957) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine
PubChem CID80689957
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1ccc(Cl)cc1)CC1CC(Br)C1
InChIInChI=1S/C13H17BrClN/c1-16(9-11-6-12(14)7-11)8-10-2-4-13(15)5-3-10/h2-5,11-12H,6-9H2,1H3
InChIKeySBOYFXGJHCOLSD-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine (CID 80689957) is 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine is CN(Cc1ccc(Cl)cc1)CC1CC(Br)C1.
What is the InChIKey of 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine?
The InChIKey is SBOYFXGJHCOLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-16(9-11-6-12(14)7-11)8-10-2-4-13(15)5-3-10/h2-5,11-12H,6-9H2,1H3.
What are the key properties of 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine?
1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine has a molecular weight of 302.64 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 80689957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).