N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine

C13H19BrClN — CID 82215317

IUPACN-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-3-4-8-16(2)10-13(15)11-6-5-7-12(14)9-11/h5-7,9,13H,3-4,8,10H2,1-2H3
InChIKeyYLDJYYRLHBUERB-UHFFFAOYSA-N
MW304.66 g/mol
LogP4.46
Rot. Bonds6

About N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine

N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine (PubChem CID 82215317) has the molecular formula C13H19BrClN and a molecular weight of 304.66 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine
PubChem CID82215317
Molecular FormulaC13H19BrClN
Molecular Weight304.66 g/mol
Exact Mass303.04
IUPAC NameN-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine
SMILESCCCCN(C)CC(Cl)c1cccc(Br)c1
InChIInChI=1S/C13H19BrClN/c1-3-4-8-16(2)10-13(15)11-6-5-7-12(14)9-11/h5-7,9,13H,3-4,8,10H2,1-2H3
InChIKeyYLDJYYRLHBUERB-UHFFFAOYSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 54.46
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-chloro-2-(2,3-dihydro-1H-inden-5-yl)ethyl]-N-methylbutan-1-amine
CID 82215306
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
1-(3-bromophenyl)-N,N'-dimethyl-N'-(2-methylbutyl)propane-1,3-diamine
CID 62618729
(2S)-2-chloro-N-[(2S)-2-chloro-2-phenylethyl]-N-methyl-2-phenylethanamine
CID 97292301
1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-(3-bromophenyl)-2-(dipropylamino)ethanol
CID 82216690
1,3-bis(1-chloropentyl)benzene
CID 175007094
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
2-[[2-amino-1-(3-bromophenyl)ethyl]-butylamino]ethanol
CID 55019534
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-(3-bromophenyl)-N'-[2-(3-bromophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 174586130

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine (CID 82215317) is N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine is CCCCN(C)CC(Cl)c1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine?
The InChIKey is YLDJYYRLHBUERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN/c1-3-4-8-16(2)10-13(15)11-6-5-7-12(14)9-11/h5-7,9,13H,3-4,8,10H2,1-2H3.
What are the key properties of N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine?
N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine has a molecular weight of 304.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-chloroethyl]-N-methylbutan-1-amine is sourced from PubChem (CID 82215317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).