4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride

C17H20ClN3O — CID 127039486

IUPAC4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride
SMILESCl.NC1=N[C@@H](Cc2ccc(O)cc2)CN1Cc1ccccc1
InChIInChI=1S/C17H19N3O.ClH/c18-17-19-15(10-13-6-8-16(21)9-7-13)12-20(17)11-14-4-2-1-3-5-14;/h1-9,15,21H,10-12H2,(H2,18,19);1H/t15-;/m0./s1
InChIKeyVSYMVLJBYNHMPJ-RSAXXLAASA-N
MW317.82 g/mol
LogP2.56
Rot. Bonds4

About 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride

4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride (PubChem CID 127039486) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride
PubChem CID127039486
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride
SMILESCl.NC1=N[C@@H](Cc2ccc(O)cc2)CN1Cc1ccccc1
InChIInChI=1S/C17H19N3O.ClH/c18-17-19-15(10-13-6-8-16(21)9-7-13)12-20(17)11-14-4-2-1-3-5-14;/h1-9,15,21H,10-12H2,(H2,18,19);1H/t15-;/m0./s1
InChIKeyVSYMVLJBYNHMPJ-RSAXXLAASA-N
XLogP2.56
TPSA61.85 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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(1S)-1-phenylethyl]urea
CID 124186150
4-[[(4R)-2-amino-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16682604
4-[[(4R)-2-amino-3-(2,2-dimethylpropyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16682607
4-[[(4R)-2-amino-3-(2-naphthalen-1-ylethyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16745918
4-[2-[(1-Phenylmethoxy-4,5-dihydroimidazol-2-yl)amino]ethyl]phenol
CID 44337254
Phenol, 2-(4,5-dihydro-1-methyl-5-phenyl-1H-imidazol-2-yl)-
CID 3070221
4-[(4S,5R)-4-(4-hydroxy-2-iodophenyl)-4,5-dihydro-1H-imidazol-5-yl]-3-iodophenol
CID 10346077
4-[[(4R)-2-amino-3-(cyclohexylmethyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16682597
4-[[(4S)-2-amino-3-[2-(1-naphthalenyl)ethyl]-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16682608
4-[[(4S)-3-[2-(1-adamantyl)ethyl]-2-amino-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16682609
4-[[(4S)-2-amino-3-(4-cyclohexylbutyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16682610
4-[[(4S)-2-amino-3-(cyclohexylmethyl)-4,5-dihydroimidazol-4-yl]methyl]phenol
CID 16682611

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride?
The IUPAC name of 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride (CID 127039486) is 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride.
What is the SMILES notation for 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride?
The canonical SMILES for 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride is Cl.NC1=N[C@@H](Cc2ccc(O)cc2)CN1Cc1ccccc1.
What is the InChIKey of 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride?
The InChIKey is VSYMVLJBYNHMPJ-RSAXXLAASA-N. The full InChI is InChI=1S/C17H19N3O.ClH/c18-17-19-15(10-13-6-8-16(21)9-7-13)12-20(17)11-14-4-2-1-3-5-14;/h1-9,15,21H,10-12H2,(H2,18,19);1H/t15-;/m0./s1.
What are the key properties of 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride?
4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride has a molecular weight of 317.82 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-2-amino-1-benzyl-4,5-dihydroimidazol-4-yl]methyl]phenol;hydrochloride is sourced from PubChem (CID 127039486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).