N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine

C15H25N3O3 — CID 81145400

IUPACN',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-4-17(5-2)8-6-7-16-12-13-9-14(18(19)20)11-15(10-13)21-3/h9-11,16H,4-8,12H2,1-3H3
InChIKeyDDURPCQKQQLBEK-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.42
Rot. Bonds10

About N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine

N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine (PubChem CID 81145400) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
PubChem CID81145400
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC NameN',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O3/c1-4-17(5-2)8-6-7-16-12-13-9-14(18(19)20)11-15(10-13)21-3/h9-11,16H,4-8,12H2,1-3H3
InChIKeyDDURPCQKQQLBEK-UHFFFAOYSA-N
XLogP2.42
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
N,N-diethyl-2-(3-methoxy-5-nitrophenoxy)ethanamine
CID 142721432
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-3-ylethanamine
CID 81150360
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241597
N-[(3-methoxy-5-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 81150404
2-(5-chlorothiophen-2-yl)-N-[(3-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106046351

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine (CID 81145400) is N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine is CCN(CC)CCCNCc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine?
The InChIKey is DDURPCQKQQLBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-4-17(5-2)8-6-7-16-12-13-9-14(18(19)20)11-15(10-13)21-3/h9-11,16H,4-8,12H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine?
N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine has a molecular weight of 295.38 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(3-methoxy-5-nitrophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 81145400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).