N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine

C12H19N3O3 — CID 63671596

IUPACN-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(NCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-14(2)8-4-7-13-10-5-6-11(15(16)17)12(9-10)18-3/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyITSCCBCOTNOBKF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.97
Rot. Bonds7

About N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine

N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 63671596) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID63671596
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC NameN-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(NCCCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-14(2)8-4-7-13-10-5-6-11(15(16)17)12(9-10)18-3/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyITSCCBCOTNOBKF-UHFFFAOYSA-N
XLogP1.97
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.97
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

3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
4-(3-methoxy-4-nitroanilino)-2-phenylbutan-2-ol
CID 133495818
N-(6-methoxy-3-nitro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 70453186

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine (CID 63671596) is N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine is COc1cc(NCCCN(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ITSCCBCOTNOBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-14(2)8-4-7-13-10-5-6-11(15(16)17)12(9-10)18-3/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine?
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 253.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 63671596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).