N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C20H22ClN3O3 — CID 17291658

IUPACN-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCOc1ccc2ccccc2c1CNCCNc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H21N3O3.ClH/c1-26-20-11-6-15-4-2-3-5-18(15)19(20)14-21-12-13-22-16-7-9-17(10-8-16)23(24)25;/h2-11,21-22H,12-14H2,1H3;1H
InChIKeyHGJOOCYXVRIQRZ-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.38
Rot. Bonds8

About N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17291658) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
PubChem CID17291658
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCOc1ccc2ccccc2c1CNCCNc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C20H21N3O3.ClH/c1-26-20-11-6-15-4-2-3-5-18(15)19(20)14-21-12-13-22-16-7-9-17(10-8-16)23(24)25;/h2-11,21-22H,12-14H2,1H3;1H
InChIKeyHGJOOCYXVRIQRZ-UHFFFAOYSA-N
XLogP4.38
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.38
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

N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291638
N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17293422
N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717802
3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 43215614
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
3,3,3-trifluoro-N-[(2-methoxynaphthalen-1-yl)methyl]propan-1-amine
CID 63226555
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722311
1-[2-[(2-methoxynaphthalen-1-yl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17295794
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine
CID 4722307
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291558
N-tert-butyl-2-[1-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]naphthalen-2-yl]oxyacetamide
CID 17053685

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17291658) is N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is COc1ccc2ccccc2c1CNCCNc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is HGJOOCYXVRIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.ClH/c1-26-20-11-6-15-4-2-3-5-18(15)19(20)14-21-12-13-22-16-7-9-17(10-8-16)23(24)25;/h2-11,21-22H,12-14H2,1H3;1H.
What are the key properties of N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 387.87 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17291658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).