N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine

C15H18N3O3+ — CID 9340142

IUPACN-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine
SMILESCC[C@H](Nc1[nH+]cccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C15H17N3O3/c1-3-13(11-6-8-12(21-2)9-7-11)17-15-14(18(19)20)5-4-10-16-15/h4-10,13H,3H2,1-2H3,(H,16,17)/p+1/t13-/m0/s1
InChIKeySWHBRTAMSLPHSS-ZDUSSCGKSA-O
MW288.33 g/mol
LogP2.98
Rot. Bonds6

About N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine

N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 9340142) has the molecular formula C15H18N3O3+ and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine
PubChem CID9340142
Molecular FormulaC15H18N3O3+
Molecular Weight288.33 g/mol
Exact Mass288.13
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine
SMILESCC[C@H](Nc1[nH+]cccc1[N+](=O)[O-])c1ccc(OC)cc1
InChIInChI=1S/C15H17N3O3/c1-3-13(11-6-8-12(21-2)9-7-11)17-15-14(18(19)20)5-4-10-16-15/h4-10,13H,3H2,1-2H3,(H,16,17)/p+1/t13-/m0/s1
InChIKeySWHBRTAMSLPHSS-ZDUSSCGKSA-O
XLogP2.98
TPSA78.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
N-[1-(4-methoxyphenyl)propyl]-2-(2-nitrophenyl)acetamide
CID 51187449
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
N-[1-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 51194316
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
2-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-5-nitrobenzonitrile
CID 9340089
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014
2-(4-methoxyphenyl)-2-[(6-methyl-5-nitro-2-pyridinyl)amino]ethanol
CID 84588442
1-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)propan-1-amine
CID 60697408
N-[1-(4-methoxyphenyl)propyl]butan-2-amine
CID 43190279
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine (CID 9340142) is N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine is CC[C@H](Nc1[nH+]cccc1[N+](=O)[O-])c1ccc(OC)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is SWHBRTAMSLPHSS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H17N3O3/c1-3-13(11-6-8-12(21-2)9-7-11)17-15-14(18(19)20)5-4-10-16-15/h4-10,13H,3H2,1-2H3,(H,16,17)/p+1/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine?
N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 288.33 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)propyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9340142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).