N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C14H22BrClN2 — CID 114139769

IUPACN-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C14H22BrClN2/c1-11(2)18(3)8-4-7-17-10-12-5-6-13(16)9-14(12)15/h5-6,9,11,17H,4,7-8,10H2,1-3H3
InChIKeyADVBPCNZPHXGND-UHFFFAOYSA-N
MW333.70 g/mol
LogP3.92
Rot. Bonds7

About N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 114139769) has the molecular formula C14H22BrClN2 and a molecular weight of 333.70 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID114139769
Molecular FormulaC14H22BrClN2
Molecular Weight333.70 g/mol
Exact Mass332.07
IUPAC NameN-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C14H22BrClN2/c1-11(2)18(3)8-4-7-17-10-12-5-6-13(16)9-14(12)15/h5-6,9,11,17H,4,7-8,10H2,1-3H3
InChIKeyADVBPCNZPHXGND-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725
6-[(2-bromo-4-chlorophenyl)methylamino]hexan-1-ol
CID 103924152
N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115742344
(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
CID 97357963
4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 62636256
3-N-[(2-bromo-4-chlorophenyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 81497506
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
N-[(3-chloro-4-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106045751
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
2-[2-[(2-bromo-4-chlorophenyl)methylamino]ethoxy]ethanol
CID 81496345

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 114139769) is N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNCc1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is ADVBPCNZPHXGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrClN2/c1-11(2)18(3)8-4-7-17-10-12-5-6-13(16)9-14(12)15/h5-6,9,11,17H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 333.70 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 114139769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).