N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine

C17H22N4O3 — CID 57000020

IUPACN'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCOc1cccc(N(CCCN(C)C)c2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3/c1-19(2)11-6-12-20(14-7-4-8-15(13-14)24-3)17-16(21(22)23)9-5-10-18-17/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyJIXPWXWXEAMIBL-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.09
Rot. Bonds8

About N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine

N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine (PubChem CID 57000020) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine
PubChem CID57000020
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCOc1cccc(N(CCCN(C)C)c2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3/c1-19(2)11-6-12-20(14-7-4-8-15(13-14)24-3)17-16(21(22)23)9-5-10-18-17/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyJIXPWXWXEAMIBL-UHFFFAOYSA-N
XLogP3.09
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,N,N'-trimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 133356104
N-[(4-methoxyphenyl)methyl]-N-methyl-3-nitropyridin-2-amine
CID 9112758
N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-nitropyridin-2-amine
CID 26448919
N'-(2-benzylphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 54385878
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 107348273
2-(3-methoxy-N-methylanilino)pyridine-3-carbonitrile
CID 62002258
N'-(3-methoxyphenyl)-N'-pyrimidin-4-ylpropane-1,3-diamine
CID 61251850
N'-(3-methoxyphenyl)-N'-pyridin-4-ylpropane-1,3-diamine
CID 43319003
sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate
CID 170865392
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 115557735
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-3-nitropyridin-2-amine
CID 26449184
5-amino-4-[N-(3-aminopropyl)-3-methoxyanilino]-1H-pyrimidin-6-one
CID 136972523

Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine (CID 57000020) is N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine is COc1cccc(N(CCCN(C)C)c2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine?
The InChIKey is JIXPWXWXEAMIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-19(2)11-6-12-20(14-7-4-8-15(13-14)24-3)17-16(21(22)23)9-5-10-18-17/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine?
N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine has a molecular weight of 330.39 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 57000020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).