1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine

C15H23N3O3 — CID 116653510

IUPAC1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine
SMILESCCCOc1cc(N(C)C(CN)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-6-21-14-8-12(7-13(9-14)18(19)20)17(2)15(10-16)11-4-5-11/h7-9,11,15H,3-6,10,16H2,1-2H3
InChIKeyRHHJSWKRHAEVNE-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.56
Rot. Bonds8

About 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine

1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine (PubChem CID 116653510) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine
PubChem CID116653510
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine
SMILESCCCOc1cc(N(C)C(CN)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-6-21-14-8-12(7-13(9-14)18(19)20)17(2)15(10-16)11-4-5-11/h7-9,11,15H,3-6,10,16H2,1-2H3
InChIKeyRHHJSWKRHAEVNE-UHFFFAOYSA-N
XLogP2.56
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.56
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-cyclopropyl-N-methyl-N-(3-methyl-5-nitrophenyl)ethane-1,2-diamine
CID 116653317
N-(3-bromo-5-nitro-2-pyridinyl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653369
N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
N-cyclobutyl-3-nitro-5-propoxyaniline
CID 80724511
1-(N-ethyl-3-nitro-5-propoxyanilino)-2-methylpropan-2-ol
CID 80743991
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
2-methyl-N-(3-nitro-5-propoxyphenyl)piperidin-3-amine
CID 114695450
2-[(3-nitro-5-propoxyphenoxy)methyl]pyrrolidine
CID 80744324
[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
CID 80744262
1-cyclopropyl-N-[(3-fluoro-5-nitrophenyl)methyl]-N-methylethane-1,2-diamine
CID 116652776
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine (CID 116653510) is 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine is CCCOc1cc(N(C)C(CN)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine?
The InChIKey is RHHJSWKRHAEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-6-21-14-8-12(7-13(9-14)18(19)20)17(2)15(10-16)11-4-5-11/h7-9,11,15H,3-6,10,16H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine?
1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine has a molecular weight of 293.37 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-N-(3-nitro-5-propoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 116653510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).