3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride

C13H17ClN4O2 — CID 17155577

IUPAC3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O2.ClH/c18-17(19)13-4-2-12(3-5-13)10-14-6-1-8-16-9-7-15-11-16;/h2-5,7,9,11,14H,1,6,8,10H2;1H
InChIKeyAMZWZUSKKXAEHR-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.39
Rot. Bonds7

About 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride

3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17155577) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17155577
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNCCCn2ccnc2)cc1
InChIInChI=1S/C13H16N4O2.ClH/c18-17(19)13-4-2-12(3-5-13)10-14-6-1-8-16-9-7-15-11-16;/h2-5,7,9,11,14H,1,6,8,10H2;1H
InChIKeyAMZWZUSKKXAEHR-UHFFFAOYSA-N
XLogP2.39
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.39
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-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970
N-[(4-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155304
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
3-imidazol-1-yl-N-[[4-(4-methylphenyl)phenyl]methyl]propan-1-amine
CID 142817924
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
N-[(4-cyclopropylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 79978907
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 66536367
1-[10-(4-nitrophenoxy)decyl]imidazole
CID 13219131
N-[(4-cyclopropylphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 79979594
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride (CID 17155577) is 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CNCCCn2ccnc2)cc1.
What is the InChIKey of 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is AMZWZUSKKXAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2.ClH/c18-17(19)13-4-2-12(3-5-13)10-14-6-1-8-16-9-7-15-11-16;/h2-5,7,9,11,14H,1,6,8,10H2;1H.
What are the key properties of 3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride?
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 296.76 g/mol, XLogP of 2.39, 7 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-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17155577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).