N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine

C14H19N5O2 — CID 80685457

IUPACN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine
SMILESCCC(NCCc1ncn(C)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N5O2/c1-3-13(11-5-4-6-12(9-11)19(20)21)15-8-7-14-16-10-18(2)17-14/h4-6,9-10,13,15H,3,7-8H2,1-2H3
InChIKeyKXCKQSWPDOTNRF-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.01
Rot. Bonds7

About N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine (PubChem CID 80685457) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine.

Molecular Properties

Compound NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine
PubChem CID80685457
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC NameN-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine
SMILESCCC(NCCc1ncn(C)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19N5O2/c1-3-13(11-5-4-6-12(9-11)19(20)21)15-8-7-14-16-10-18(2)17-14/h4-6,9-10,13,15H,3,7-8H2,1-2H3
InChIKeyKXCKQSWPDOTNRF-UHFFFAOYSA-N
XLogP2.01
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 43246213
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103851939
2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
CID 43731162
N-[1-(3-nitrophenyl)propyl]-1,3-thiazol-2-amine
CID 79046608
N-(2-but-3-enoxyethyl)-1-(3-nitrophenyl)propan-1-amine
CID 103905065
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine?
The IUPAC name of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine (CID 80685457) is N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine.
What is the SMILES notation for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine?
The canonical SMILES for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine is CCC(NCCc1ncn(C)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine?
The InChIKey is KXCKQSWPDOTNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-3-13(11-5-4-6-12(9-11)19(20)21)15-8-7-14-16-10-18(2)17-14/h4-6,9-10,13,15H,3,7-8H2,1-2H3.
What are the key properties of N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine?
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine is sourced from PubChem (CID 80685457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).