N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine

C14H15N3O2 — CID 55062133

IUPACN-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
SMILESCc1cccc(CCNc2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2/c1-11-3-2-4-12(9-11)5-8-16-13-6-7-15-10-14(13)17(18)19/h2-4,6-7,9-10H,5,8H2,1H3,(H,15,16)
InChIKeyCOFQEDSBEXLYLL-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine

N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine (PubChem CID 55062133) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
PubChem CID55062133
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
SMILESCc1cccc(CCNc2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2/c1-11-3-2-4-12(9-11)5-8-16-13-6-7-15-10-14(13)17(18)19/h2-4,6-7,9-10H,5,8H2,1H3,(H,15,16)
InChIKeyCOFQEDSBEXLYLL-UHFFFAOYSA-N
XLogP2.95
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.95
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

2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
N-(2-naphthalen-1-ylethyl)-3-nitropyridin-4-amine
CID 125493578
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
N-[2-(3-methylphenyl)ethyl]pyridin-4-amine
CID 62315390
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
N-[2-(1H-imidazol-5-yl)ethyl]-3-nitropyridin-4-amine
CID 65232136
N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitropyridin-4-amine
CID 61211864
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine (CID 55062133) is N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine is Cc1cccc(CCNc2ccncc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine?
The InChIKey is COFQEDSBEXLYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-11-3-2-4-12(9-11)5-8-16-13-6-7-15-10-14(13)17(18)19/h2-4,6-7,9-10H,5,8H2,1H3,(H,15,16).
What are the key properties of N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine?
N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine has a molecular weight of 257.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 55062133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).