N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine

C14H18BrClFN — CID 103050093

IUPACN-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(Cl)cc1CN(CCCBr)C1CCC1
InChIInChI=1S/C14H18BrClFN/c15-7-2-8-18(13-3-1-4-13)10-11-9-12(16)5-6-14(11)17/h5-6,9,13H,1-4,7-8,10H2
InChIKeyQPHFSVUVKZABIK-UHFFFAOYSA-N
MW334.66 g/mol
LogP4.62
Rot. Bonds6

About N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine

N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine (PubChem CID 103050093) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
PubChem CID103050093
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC NameN-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(Cl)cc1CN(CCCBr)C1CCC1
InChIInChI=1S/C14H18BrClFN/c15-7-2-8-18(13-3-1-4-13)10-11-9-12(16)5-6-14(11)17/h5-6,9,13H,1-4,7-8,10H2
InChIKeyQPHFSVUVKZABIK-UHFFFAOYSA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 54.62
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

N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
CID 103050095
N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860157
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-[(4-bromo-2-chlorophenyl)methyl]-N-(3-bromopropyl)cyclobutanamine
CID 102860014
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]cyclohexanamine
CID 65318354
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
2-[(4-chloro-2-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 114858042
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(3-bromopropyl)-N-(naphthalen-1-ylmethyl)cyclobutanamine
CID 102860169
N'-cyclopropyl-N'-[(2,5-dichlorophenyl)methyl]ethane-1,2-diamine
CID 66568165

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
The IUPAC name of N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine (CID 103050093) is N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine is Fc1ccc(Cl)cc1CN(CCCBr)C1CCC1.
What is the InChIKey of N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
The InChIKey is QPHFSVUVKZABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c15-7-2-8-18(13-3-1-4-13)10-11-9-12(16)5-6-14(11)17/h5-6,9,13H,1-4,7-8,10H2.
What are the key properties of N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine has a molecular weight of 334.66 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine is sourced from PubChem (CID 103050093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).