N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

C15H15BrClN3O2 — CID 4717635

IUPACN-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C15H15BrClN3O2/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(20(21)22)9-14(15)17/h1-6,9,18-19H,7-8,10H2
InChIKeyXZRDMQQGFFGMKC-UHFFFAOYSA-N
MW384.66 g/mol
LogP4.21
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717635) has the molecular formula C15H15BrClN3O2 and a molecular weight of 384.66 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717635
Molecular FormulaC15H15BrClN3O2
Molecular Weight384.66 g/mol
Exact Mass383.00
IUPAC NameN-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C15H15BrClN3O2/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(20(21)22)9-14(15)17/h1-6,9,18-19H,7-8,10H2
InChIKeyXZRDMQQGFFGMKC-UHFFFAOYSA-N
XLogP4.21
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17057015
N'-(2-chloro-4-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292366
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292473
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17055228
N'-(2-chloro-4-nitrophenyl)-N-[[5-(2,4-dibromophenyl)furan-2-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 17213061
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17056447

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (CID 4717635) is N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is XZRDMQQGFFGMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O2/c16-12-3-1-11(2-4-12)10-18-7-8-19-15-6-5-13(20(21)22)9-14(15)17/h1-6,9,18-19H,7-8,10H2.
What are the key properties of N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 384.66 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).