N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride

C18H23Cl2N3O2 — CID 17331864

IUPACN'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCC(C)c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1.Cl
InChIInChI=1S/C18H22ClN3O2.ClH/c1-13(2)15-5-3-14(4-6-15)12-20-9-10-21-18-8-7-16(22(23)24)11-17(18)19;/h3-8,11,13,20-21H,9-10,12H2,1-2H3;1H
InChIKeyCQOQKLUEFTVOGK-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.00
Rot. Bonds8

About N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride

N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride (PubChem CID 17331864) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
PubChem CID17331864
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC NameN'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
SMILESCC(C)c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1.Cl
InChIInChI=1S/C18H22ClN3O2.ClH/c1-13(2)15-5-3-14(4-6-15)12-20-9-10-21-18-8-7-16(22(23)24)11-17(18)19;/h3-8,11,13,20-21H,9-10,12H2,1-2H3;1H
InChIKeyCQOQKLUEFTVOGK-UHFFFAOYSA-N
XLogP5.00
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 55.00
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-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
N'-(2-chloro-4-nitrophenyl)-N-[(3,4-diethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292473
N'-(2-chloro-4-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292366
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
N'-(2-chloro-4-nitrophenyl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 4717640
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
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
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292475
N'-(2-chloro-4-nitrophenyl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17294090
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride (CID 17331864) is N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride is CC(C)c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1.Cl.
What is the InChIKey of N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride?
The InChIKey is CQOQKLUEFTVOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2.ClH/c1-13(2)15-5-3-14(4-6-15)12-20-9-10-21-18-8-7-16(22(23)24)11-17(18)19;/h3-8,11,13,20-21H,9-10,12H2,1-2H3;1H.
What are the key properties of N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride?
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride has a molecular weight of 384.31 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17331864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).