N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine

C9H12BrClN2 — CID 107938708

IUPACN'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H12BrClN2/c10-8-3-7(4-9(11)5-8)6-13-2-1-12/h3-5,13H,1-2,6,12H2
InChIKeyOZELEZNQEZDYLQ-UHFFFAOYSA-N
MW263.57 g/mol
LogP2.15
Rot. Bonds4

About N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine

N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine (PubChem CID 107938708) has the molecular formula C9H12BrClN2 and a molecular weight of 263.57 g/mol. Its IUPAC name is N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine
PubChem CID107938708
Molecular FormulaC9H12BrClN2
Molecular Weight263.57 g/mol
Exact Mass261.99
IUPAC NameN'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1cc(Cl)cc(Br)c1
InChIInChI=1S/C9H12BrClN2/c10-8-3-7(4-9(11)5-8)6-13-2-1-12/h3-5,13H,1-2,6,12H2
InChIKeyOZELEZNQEZDYLQ-UHFFFAOYSA-N
XLogP2.15
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-5-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107938733
2-[(3,5-dichlorophenyl)methylamino]ethanol
CID 60788804
N'-[(3,5-dichlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 91353491
N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine
CID 145271664
N-[(3,5-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60788789
N-[(3,5-dichlorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491413
N-[(3,5-dichlorophenyl)methyl]-5-methylhexan-1-amine
CID 113287343
1-bromo-3-chloro-5-(3-chloropropyl)benzene
CID 53403284
N'-[(5-chloro-3-pyridinyl)methyl]propane-1,3-diamine
CID 21271630
3-[2-[(3,5-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649025
N-[(3,5-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82941583
1-bromo-3-(2-bromoethyl)-5-chlorobenzene
CID 174607155

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine (CID 107938708) is N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine is NCCNCc1cc(Cl)cc(Br)c1.
What is the InChIKey of N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is OZELEZNQEZDYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2/c10-8-3-7(4-9(11)5-8)6-13-2-1-12/h3-5,13H,1-2,6,12H2.
What are the key properties of N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine?
N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 263.57 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-chlorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 107938708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).