N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

C14H15ClN4O2 — CID 4717640

IUPACN'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2cccnc2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O2/c15-13-8-12(19(20)21)3-4-14(13)18-7-6-17-10-11-2-1-5-16-9-11/h1-5,8-9,17-18H,6-7,10H2
InChIKeyODLCWJKJXWZECT-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.84
Rot. Bonds7

About N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine

N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (PubChem CID 4717640) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
PubChem CID4717640
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC NameN'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2cccnc2)c(Cl)c1
InChIInChI=1S/C14H15ClN4O2/c15-13-8-12(19(20)21)3-4-14(13)18-7-6-17-10-11-2-1-5-16-9-11/h1-5,8-9,17-18H,6-7,10H2
InChIKeyODLCWJKJXWZECT-UHFFFAOYSA-N
XLogP2.84
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17333022
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864
N'-(2-chloro-4-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292366
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66222624
2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 104917126
N'-(2-chloro-4-nitrophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 17055108
N'-(2-chloro-4-nitrophenyl)-N-[(2-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294099
1-(2-chloro-5-nitrophenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 7942423

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine (CID 4717640) is N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2cccnc2)c(Cl)c1.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is ODLCWJKJXWZECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-13-8-12(19(20)21)3-4-14(13)18-7-6-17-10-11-2-1-5-16-9-11/h1-5,8-9,17-18H,6-7,10H2.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine?
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 306.75 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 4717640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).