3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine

C14H18N4O2 — CID 61494970

IUPAC3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESO=[N+]([O-])c1ccc(CCNCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4O2/c19-18(20)14-4-2-13(3-5-14)6-8-15-7-1-10-17-11-9-16-12-17/h2-5,9,11-12,15H,1,6-8,10H2
InChIKeyNRCXQKNUSOOJPF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.01
Rot. Bonds8

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

3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine (PubChem CID 61494970) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
PubChem CID61494970
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESO=[N+]([O-])c1ccc(CCNCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4O2/c19-18(20)14-4-2-13(3-5-14)6-8-15-7-1-10-17-11-9-16-12-17/h2-5,9,11-12,15H,1,6-8,10H2
InChIKeyNRCXQKNUSOOJPF-UHFFFAOYSA-N
XLogP2.01
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.01
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-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 61462949
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 66536367
3-imidazol-1-yl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 80689787
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
5-[2-(4-nitrophenyl)ethylamino]pentan-1-ol
CID 62229014
2-(3-imidazol-1-ylpropylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 17066757
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
3-methylsulfinyl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 113487445
5-methyl-N-[2-(4-nitrophenyl)ethyl]hexan-1-amine
CID 115325808

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine (CID 61494970) is 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine is O=[N+]([O-])c1ccc(CCNCCCn2ccnc2)cc1.
What is the InChIKey of 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is NRCXQKNUSOOJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-18(20)14-4-2-13(3-5-14)6-8-15-7-1-10-17-11-9-16-12-17/h2-5,9,11-12,15H,1,6-8,10H2.
What are the key properties of 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine?
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 274.32 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 61494970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).