1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine

C13H16BrClFN — CID 112654432

IUPAC1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1cccc(F)c1Cl)CC1CC(Br)C1
InChIInChI=1S/C13H16BrClFN/c1-17(7-9-5-11(14)6-9)8-10-3-2-4-12(16)13(10)15/h2-4,9,11H,5-8H2,1H3
InChIKeyISHDDPAOGOIAEN-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.08
Rot. Bonds4

About 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine

1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine (PubChem CID 112654432) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine
PubChem CID112654432
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC Name1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine
SMILESCN(Cc1cccc(F)c1Cl)CC1CC(Br)C1
InChIInChI=1S/C13H16BrClFN/c1-17(7-9-5-11(14)6-9)8-10-3-2-4-12(16)13(10)15/h2-4,9,11H,5-8H2,1H3
InChIKeyISHDDPAOGOIAEN-UHFFFAOYSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromocyclobutyl)-N-[(4-chlorophenyl)methyl]-N-methylmethanamine
CID 80689957
2-[[cyclopropylmethyl(methyl)amino]methyl]-6-fluorobenzonitrile
CID 146425373
N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 112652851
2-[(2-chloro-3-fluorophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636615
N-[(3-bromocyclobutyl)methyl]-3-chloro-2-fluoro-N-methylbenzamide
CID 81262623
N-[(2,3-dichlorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 103815611
1-(3-bromocyclobutyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanamine
CID 80691494
N-[(2-chloro-3-fluorophenyl)methyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106637313
N-[(2-bromophenyl)methyl]-1-cyclopropyl-N-methylmethanamine
CID 60965915
N-[(3-bromocyclobutyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 80672115
N-(2-bromoethyl)-N-[(2-chloro-3-fluorophenyl)methyl]cyclopropanamine
CID 112654410
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine (CID 112654432) is 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine is CN(Cc1cccc(F)c1Cl)CC1CC(Br)C1.
What is the InChIKey of 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine?
The InChIKey is ISHDDPAOGOIAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c1-17(7-9-5-11(14)6-9)8-10-3-2-4-12(16)13(10)15/h2-4,9,11H,5-8H2,1H3.
What are the key properties of 1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine?
1-(3-bromocyclobutyl)-N-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine has a molecular weight of 320.63 g/mol, XLogP of 4.08, 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-[(2-chloro-3-fluorophenyl)methyl]-N-methylmethanamine is sourced from PubChem (CID 112654432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).