1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine

C18H23N3O3 — CID 78868561

IUPAC1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNc2ccc([N+](=O)[O-])cc2C)N(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-13-10-15(21(22)23)8-9-17(13)19-12-18(20(2)3)14-6-5-7-16(11-14)24-4/h5-11,18-19H,12H2,1-4H3
InChIKeyMDTJFJBZLOWBLK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.63
Rot. Bonds7

About 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine

1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 78868561) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
PubChem CID78868561
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNc2ccc([N+](=O)[O-])cc2C)N(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-13-10-15(21(22)23)8-9-17(13)19-12-18(20(2)3)14-6-5-7-16(11-14)24-4/h5-11,18-19H,12H2,1-4H3
InChIKeyMDTJFJBZLOWBLK-UHFFFAOYSA-N
XLogP3.63
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.63
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

1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 8796067
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 45001589
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 46540939
N-(3-methoxyphenyl)-2-[methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9198763
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 43823561
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55457788

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine (CID 78868561) is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine is COc1cccc(C(CNc2ccc([N+](=O)[O-])cc2C)N(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is MDTJFJBZLOWBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-10-15(21(22)23)8-9-17(13)19-12-18(20(2)3)14-6-5-7-16(11-14)24-4/h5-11,18-19H,12H2,1-4H3.
What are the key properties of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine?
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 329.40 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 78868561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).