1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine

C15H25N3O3 — CID 115318081

IUPAC1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
SMILESCCOc1cc(N(C)CCC(N)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-21-15-10-12(6-7-14(15)18(19)20)17(4)9-8-13(16)11(2)3/h6-7,10-11,13H,5,8-9,16H2,1-4H3
InChIKeySEWGJRDZSHSSBZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.80
Rot. Bonds8

About 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine

1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine (PubChem CID 115318081) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
PubChem CID115318081
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
SMILESCCOc1cc(N(C)CCC(N)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O3/c1-5-21-15-10-12(6-7-14(15)18(19)20)17(4)9-8-13(16)11(2)3/h6-7,10-11,13H,5,8-9,16H2,1-4H3
InChIKeySEWGJRDZSHSSBZ-UHFFFAOYSA-N
XLogP2.80
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
CID 63672083
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
2-(3-ethoxy-N-methyl-4-nitroanilino)-N-(4-methylphenyl)acetamide
CID 133424491
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
N-(3-amino-4-methylpentyl)-5-methoxy-N-methyl-2-nitrobenzamide;hydrochloride
CID 119657897
N'-butan-2-yl-N-(3-ethoxy-4-nitrophenyl)-N'-methylethane-1,2-diamine
CID 103894496

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine?
The IUPAC name of 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine (CID 115318081) is 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine.
What is the SMILES notation for 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine?
The canonical SMILES for 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine is CCOc1cc(N(C)CCC(N)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine?
The InChIKey is SEWGJRDZSHSSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-21-15-10-12(6-7-14(15)18(19)20)17(4)9-8-13(16)11(2)3/h6-7,10-11,13H,5,8-9,16H2,1-4H3.
What are the key properties of 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine?
1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine has a molecular weight of 295.38 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine is sourced from PubChem (CID 115318081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).