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

C17H19N3O — CID 5775

💊View drug profile → phentolamine
IUPAC3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
SMILESCc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIInChI=1S/C17H19N3O/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)
InChIKeyMRBDMNSDAVCSSF-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.84
Rot. Bonds4

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

3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol (PubChem CID 5775) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol.

Molecular Properties

Compound Name3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
PubChem CID5775
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol
SMILESCc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
InChIInChI=1S/C17H19N3O/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)
InChIKeyMRBDMNSDAVCSSF-UHFFFAOYSA-N
XLogP2.84
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phentolamine Methanesulfonate
CID 91430
Phentolamine Hydrochloride
CID 5702144
6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol
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3-(N-(4,5-dihydro-1H-imidazol-2-ylamino)-4-methylanilino)phenol
CID 9883506
3-[(4,5-Dihydro-1H-imidazol-2-ylmethyl)-amino]-phenol
CID 12774559
m-(p-Toluidino)phenol
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3-[(4,5-dihydro-1H-imidazol-3-ium-2-ylmethyl)(4-methylphenyl)amino]phenolate
CID 4920903
1-(3-Hydroxyphenyl)-2-(2-methylphenyl)guanidine;hydrochloride
CID 14771708
5-amino-1-(3-hydroxyphenyl)-4-phenyl-1,2-dihydro-3H-pyrrol-3-one
CID 135402523
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol
CID 135508764
4-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol hydrochloride
CID 66147
2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindol-4-ol
CID 14064739

Frequently Asked Questions

What is the IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol?
The IUPAC name of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol (CID 5775) is 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol.
What is the SMILES notation for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol?
The canonical SMILES for 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol is Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1.
What is the InChIKey of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol?
The InChIKey is MRBDMNSDAVCSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/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).
What are the key properties of 3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol?
3-[N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-methylanilino]phenol has a molecular weight of 281.36 g/mol, XLogP of 2.84, 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 is sourced from PubChem (CID 5775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).