N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

C17H21Cl2N3O2 — CID 120912805

IUPACN'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H20ClN3O2.ClH/c18-16-12-15(6-7-17(16)21(22)23)13-20(11-9-19)10-8-14-4-2-1-3-5-14;/h1-7,12H,8-11,13,19H2;1H
InChIKeyWSKCDAJZEOKOGC-UHFFFAOYSA-N
MW370.28 g/mol
LogP3.67
Rot. Bonds8

About N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (PubChem CID 120912805) has the molecular formula C17H21Cl2N3O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
PubChem CID120912805
Molecular FormulaC17H21Cl2N3O2
Molecular Weight370.28 g/mol
Exact Mass369.10
IUPAC NameN'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C17H20ClN3O2.ClH/c18-16-12-15(6-7-17(16)21(22)23)13-20(11-9-19)10-8-14-4-2-1-3-5-14;/h1-7,12H,8-11,13,19H2;1H
InChIKeyWSKCDAJZEOKOGC-UHFFFAOYSA-N
XLogP3.67
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (CID 120912805) is N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is Cl.NCCN(CCc1ccccc1)Cc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is WSKCDAJZEOKOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2.ClH/c18-16-12-15(6-7-17(16)21(22)23)13-20(11-9-19)10-8-14-4-2-1-3-5-14;/h1-7,12H,8-11,13,19H2;1H.
What are the key properties of N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 370.28 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-nitrophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120912805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).