N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine

C13H18BrClN2 — CID 113409176

IUPACN'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNC1CC1)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2/c1-17(7-6-16-12-4-5-12)9-10-2-3-11(14)8-13(10)15/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyZHWQOIUDNLQAKQ-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.29
Rot. Bonds6

About N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine

N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine (PubChem CID 113409176) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
PubChem CID113409176
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC NameN'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
SMILESCN(CCNC1CC1)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H18BrClN2/c1-17(7-6-16-12-4-5-12)9-10-2-3-11(14)8-13(10)15/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyZHWQOIUDNLQAKQ-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopropyl-N'-[(2,4-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55002903
N'-[(2-bromo-4-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 107987676
N-cyclopropyl-N'-[(2,5-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 65317346
N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409121
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
N'-[(2-bromo-5-fluorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 113409156
N'-[(4-bromophenyl)methyl]-N'-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine
CID 63503276
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
N-cyclopropyl-N'-[(2,4-difluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62195867
N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 115207139
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylcycloheptanamine
CID 113471328

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine (CID 113409176) is N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine is CN(CCNC1CC1)Cc1ccc(Br)cc1Cl.
What is the InChIKey of N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine?
The InChIKey is ZHWQOIUDNLQAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-17(7-6-16-12-4-5-12)9-10-2-3-11(14)8-13(10)15/h2-3,8,12,16H,4-7,9H2,1H3.
What are the key properties of N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine?
N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine has a molecular weight of 317.66 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 113409176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).