1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine

C17H21N3O3 — CID 42909444

IUPAC1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccccc1C(CNc1ccccc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C17H21N3O3/c1-19(2)16(13-8-4-7-11-17(13)23-3)12-18-14-9-5-6-10-15(14)20(21)22/h4-11,16,18H,12H2,1-3H3
InChIKeyHVQCPJCEIWLBKH-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.32
Rot. Bonds7

About 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine

1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine (PubChem CID 42909444) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
PubChem CID42909444
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1ccccc1C(CNc1ccccc1[N+](=O)[O-])N(C)C
InChIInChI=1S/C17H21N3O3/c1-19(2)16(13-8-4-7-11-17(13)23-3)12-18-14-9-5-6-10-15(14)20(21)22/h4-11,16,18H,12H2,1-3H3
InChIKeyHVQCPJCEIWLBKH-UHFFFAOYSA-N
XLogP3.32
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 9107198
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
2-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-6-nitrobenzonitrile
CID 96997803
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-N'-(2-nitrophenyl)oxamide
CID 90598230
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-methyl-2-nitrobenzamide
CID 55369445
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(2-nitrophenyl)oxamide
CID 41454643
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine (CID 42909444) is 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine is COc1ccccc1C(CNc1ccccc1[N+](=O)[O-])N(C)C.
What is the InChIKey of 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is HVQCPJCEIWLBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(2)16(13-8-4-7-11-17(13)23-3)12-18-14-9-5-6-10-15(14)20(21)22/h4-11,16,18H,12H2,1-3H3.
What are the key properties of 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine?
1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 315.37 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N,N-dimethyl-N'-(2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 42909444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).