N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine

C14H18BrClFN — CID 102860157

IUPACN-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(CN(CCCBr)C2CCC2)c(Cl)c1
InChIInChI=1S/C14H18BrClFN/c15-7-2-8-18(13-3-1-4-13)10-11-5-6-12(17)9-14(11)16/h5-6,9,13H,1-4,7-8,10H2
InChIKeyISBVQJBOOFCZRJ-UHFFFAOYSA-N
MW334.66 g/mol
LogP4.62
Rot. Bonds6

About N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine

N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine (PubChem CID 102860157) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
PubChem CID102860157
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC NameN-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(CN(CCCBr)C2CCC2)c(Cl)c1
InChIInChI=1S/C14H18BrClFN/c15-7-2-8-18(13-3-1-4-13)10-11-5-6-12(17)9-14(11)16/h5-6,9,13H,1-4,7-8,10H2
InChIKeyISBVQJBOOFCZRJ-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

Cambridge id 5429188
CID 783350
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2-Bromo-N-(2-bromoethyl)-N-(4-chlorobenzyl)ethanamine
CID 46934128
Benzylamine, N-(2-bromoethyl)-p-chloro-N-ethyl-
CID 29857
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CID 122207615
N-[(2-chlorophenyl)methyl]-N-propan-2-ylpropan-2-amine
CID 46873546
(2-Chloro-6-fluorobenzyl)[2-(dimethylamino)ethyl]methylamine
CID 743466
(2-Chloro-6-fluorobenzyl)[2-(dimethylamino)ethyl]ethylamine
CID 783555
(2-Chloro-6-fluorobenzyl)bis[3-(dimethylamino)propyl]amine
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CID 3304465

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
The IUPAC name of N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine (CID 102860157) is N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine is Fc1ccc(CN(CCCBr)C2CCC2)c(Cl)c1.
What is the InChIKey of N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
The InChIKey is ISBVQJBOOFCZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c15-7-2-8-18(13-3-1-4-13)10-11-5-6-12(17)9-14(11)16/h5-6,9,13H,1-4,7-8,10H2.
What are the key properties of N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine?
N-(3-bromopropyl)-N-[(2-chloro-4-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-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine is sourced from PubChem (CID 102860157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).