N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine

C14H23N3O3 — CID 144693023

IUPACN',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCCN(CC)CCN(C)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H23N3O3/c1-5-16(6-2)10-9-15(3)12-7-8-13(17(18)19)14(11-12)20-4/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyWPQFAUBCXNNHQH-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.38
Rot. Bonds8

About N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine

N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine (PubChem CID 144693023) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
PubChem CID144693023
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC NameN',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
SMILESCCN(CC)CCN(C)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H23N3O3/c1-5-16(6-2)10-9-15(3)12-7-8-13(17(18)19)14(11-12)20-4/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyWPQFAUBCXNNHQH-UHFFFAOYSA-N
XLogP2.38
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
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

N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane
CID 145314408
N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
CID 133385941
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
N-(2,6-dimethylphenyl)-2-(3-methoxy-N-methyl-4-nitroanilino)acetamide
CID 133334396
1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115318081
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849
N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
CID 156810686
N-ethyl-N-(3-methoxy-4-nitrophenyl)piperidin-3-amine
CID 63670184
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine (CID 144693023) is N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine is CCN(CC)CCN(C)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine?
The InChIKey is WPQFAUBCXNNHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-16(6-2)10-9-15(3)12-7-8-13(17(18)19)14(11-12)20-4/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine?
N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine has a molecular weight of 281.36 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 144693023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).