N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

C19H19ClN4O2 — CID 5279038

IUPACN-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCNC(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2/c1-14-22-13-18(24(25)26)23(14)12-11-21-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20/h2-10,13,19,21H,11-12H2,1H3
InChIKeyLXDISTIYYFMMHC-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.13
Rot. Bonds7

About N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (PubChem CID 5279038) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
PubChem CID5279038
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC NameN-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCNC(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C19H19ClN4O2/c1-14-22-13-18(24(25)26)23(14)12-11-21-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20/h2-10,13,19,21H,11-12H2,1H3
InChIKeyLXDISTIYYFMMHC-UHFFFAOYSA-N
XLogP4.13
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The IUPAC name of N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (CID 5279038) is N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is Cc1ncc([N+](=O)[O-])n1CCNC(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The InChIKey is LXDISTIYYFMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-14-22-13-18(24(25)26)23(14)12-11-21-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20/h2-10,13,19,21H,11-12H2,1H3.
What are the key properties of N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine has a molecular weight of 370.84 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is sourced from PubChem (CID 5279038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).