[3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine

C13H17BrClNO — CID 114534026

IUPAC[3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine
SMILESCC1OCCC1(CN)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-9-13(8-16,4-5-17-9)7-10-2-3-11(14)6-12(10)15/h2-3,6,9H,4-5,7-8,16H2,1H3
InChIKeyMIBNRIBXLBQVLK-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.40
Rot. Bonds3

About [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine

[3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine (PubChem CID 114534026) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine
PubChem CID114534026
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name[3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine
SMILESCC1OCCC1(CN)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-9-13(8-16,4-5-17-9)7-10-2-3-11(14)6-12(10)15/h2-3,6,9H,4-5,7-8,16H2,1H3
InChIKeyMIBNRIBXLBQVLK-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine 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

3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane
CID 113471676
[3-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 106869658
[3-[(2-methoxyphenyl)methyl]-2-methyloxolan-3-yl]methanamine
CID 114533952
1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine
CID 113471164
[3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine
CID 114533972
[3-(furan-3-ylmethyl)-2-methyloxolan-3-yl]methanamine
CID 114534069
[2-methyl-3-(thiophen-3-ylmethyl)oxolan-3-yl]methanamine
CID 114534046
1-[3-[(5-bromo-2-methoxyphenyl)methyl]-2-methyloxolan-3-yl]-N-methylmethanamine
CID 114534147
1-[(4-bromo-2-chlorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113471149
N-[[3-[(2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine
CID 114534792
[2-methyl-3-[(1-methylpyrazol-4-yl)methyl]oxolan-3-yl]methanamine
CID 114534040
(3-ethyl-2-methyloxolan-3-yl)methanamine
CID 114533945

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine?
The IUPAC name of [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine (CID 114534026) is [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine.
What is the SMILES notation for [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine?
The canonical SMILES for [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine is CC1OCCC1(CN)Cc1ccc(Br)cc1Cl.
What is the InChIKey of [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine?
The InChIKey is MIBNRIBXLBQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9-13(8-16,4-5-17-9)7-10-2-3-11(14)6-12(10)15/h2-3,6,9H,4-5,7-8,16H2,1H3.
What are the key properties of [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine?
[3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine has a molecular weight of 318.64 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-2-chlorophenyl)methyl]-2-methyloxolan-3-yl]methanamine is sourced from PubChem (CID 114534026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).