3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride

C17H20ClN3O — CID 657359

IUPAC3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride
SMILESCc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.[Cl-].[H+]
InChIInChI=1S/C17H19N3O.ClH/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H
InChIKeyTUEJFGFQYKDAPM-UHFFFAOYSA-N
MW317.82 g/mol
LogP-0.04
Rot. Bonds4

About 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride

3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride (PubChem CID 657359) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride.

Molecular Properties

Compound Name3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride
PubChem CID657359
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride
SMILESCc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.[Cl-].[H+]
InChIInChI=1S/C17H19N3O.ClH/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H
InChIKeyTUEJFGFQYKDAPM-UHFFFAOYSA-N
XLogP-0.04
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride?
The IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride (CID 657359) is 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride.
What is the SMILES notation for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride?
The canonical SMILES for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride is Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.[Cl-].[H+].
What is the InChIKey of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride?
The InChIKey is TUEJFGFQYKDAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.ClH/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H.
What are the key properties of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride?
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride has a molecular weight of 317.82 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol;hydron;chloride is sourced from PubChem (CID 657359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).