(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol

C13H17N3O — CID 102610097

IUPAC(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)NCc1cnc[nH]1
InChIInChI=1S/C13H17N3O/c17-9-12(6-11-4-2-1-3-5-11)15-8-13-7-14-10-16-13/h1-5,7,10,12,15,17H,6,8-9H2,(H,14,16)/t12-/m0/s1
InChIKeyNTGKIBAZCNMYAN-LBPRGKRZSA-N
MW231.30 g/mol
LogP1.10
Rot. Bonds6

About (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol

(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol (PubChem CID 102610097) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol
PubChem CID102610097
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)NCc1cnc[nH]1
InChIInChI=1S/C13H17N3O/c17-9-12(6-11-4-2-1-3-5-11)15-8-13-7-14-10-16-13/h1-5,7,10,12,15,17H,6,8-9H2,(H,14,16)/t12-/m0/s1
InChIKeyNTGKIBAZCNMYAN-LBPRGKRZSA-N
XLogP1.10
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-(pyridin-3-ylmethylamino)propan-1-ol
CID 63260593
(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine
CID 7205295
(2R)-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 107860714
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
(1R)-N-(1H-imidazol-5-ylmethyl)-1-phenylethanamine
CID 63714042
(2R)-2-[(3-methylimidazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 104922833
(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 68835809
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
2-(1H-imidazol-5-ylmethylamino)-3-methylbutan-1-ol
CID 79254560
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
2-[(2,6-dichlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 63260434
(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol (CID 102610097) is (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol is OC[C@H](Cc1ccccc1)NCc1cnc[nH]1.
What is the InChIKey of (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol?
The InChIKey is NTGKIBAZCNMYAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O/c17-9-12(6-11-4-2-1-3-5-11)15-8-13-7-14-10-16-13/h1-5,7,10,12,15,17H,6,8-9H2,(H,14,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol?
(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol has a molecular weight of 231.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol is sourced from PubChem (CID 102610097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).