N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine

C13H20BrClN2 — CID 113409121

IUPACN'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCN(C)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H20BrClN2/c1-10(2)16-6-7-17(3)9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyLJBKYAGIZIGPMH-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.53
Rot. Bonds6

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

N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine (PubChem CID 113409121) has the molecular formula C13H20BrClN2 and a molecular weight of 319.67 g/mol. Its IUPAC name is N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
PubChem CID113409121
Molecular FormulaC13H20BrClN2
Molecular Weight319.67 g/mol
Exact Mass318.05
IUPAC NameN'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCN(C)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H20BrClN2/c1-10(2)16-6-7-17(3)9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,6-7,9H2,1-3H3
InChIKeyLJBKYAGIZIGPMH-UHFFFAOYSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
N'-[(4-bromo-2-chlorophenyl)methyl]-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 113409176
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
N'-[(2-bromo-5-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409096
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61417488
N'-[(2-bromo-3-methylphenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 114023812
3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 113470998
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylcycloheptanamine
CID 113471328
1-(4-bromo-2-chlorophenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 115598217
N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 113471342

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine (CID 113409121) is N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine is CC(C)NCCN(C)Cc1ccc(Br)cc1Cl.
What is the InChIKey of N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
The InChIKey is LJBKYAGIZIGPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2/c1-10(2)16-6-7-17(3)9-11-4-5-12(14)8-13(11)15/h4-5,8,10,16H,6-7,9H2,1-3H3.
What are the key properties of N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine?
N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine has a molecular weight of 319.67 g/mol, XLogP of 3.53, 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'-methyl-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 113409121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).