[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne

C17H23N3O — CID 142002586

IUPAC[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne
SMILESC#CC.OCN(CCCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C14H19N3O.C3H4/c18-13-17(11-14-5-2-1-3-6-14)9-4-8-16-10-7-15-12-16;1-3-2/h1-3,5-7,10,12,18H,4,8-9,11,13H2;1H,2H3
InChIKeyUFFGXPAFWMSOAD-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.36
Rot. Bonds7

About [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne

[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne (PubChem CID 142002586) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne.

Molecular Properties

Compound Name[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne
PubChem CID142002586
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne
SMILESC#CC.OCN(CCCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C14H19N3O.C3H4/c18-13-17(11-14-5-2-1-3-6-14)9-4-8-16-10-7-15-12-16;1-3-2/h1-3,5-7,10,12,18H,4,8-9,11,13H2;1H,2H3
InChIKeyUFFGXPAFWMSOAD-UHFFFAOYSA-N
XLogP2.36
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
CID 115536670
N-(furan-3-ylmethyl)-3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 46998655
1-(8-phenyloctyl)imidazole
CID 102394184
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]phenol
CID 71176034
3-imidazol-1-yl-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 46986157
N-[(3-fluorophenyl)methyl]-N-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 46954094
3-imidazol-1-yl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)propan-1-amine
CID 77094846
3-[[3-imidazol-1-ylpropyl(methyl)amino]methyl]benzenecarbothioamide
CID 62967905
3-imidazol-1-yl-N-(naphthalen-1-ylmethyl)-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 22744894
5-[[(2-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 46962084
2-[3-imidazol-1-ylpropyl(2-methylpropyl)amino]acetic acid
CID 63065726
5-[[(3-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671027

Frequently Asked Questions

What is the IUPAC name of [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne?
The IUPAC name of [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne (CID 142002586) is [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne.
What is the SMILES notation for [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne?
The canonical SMILES for [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne is C#CC.OCN(CCCn1ccnc1)Cc1ccccc1.
What is the InChIKey of [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne?
The InChIKey is UFFGXPAFWMSOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.C3H4/c18-13-17(11-14-5-2-1-3-6-14)9-4-8-16-10-7-15-12-16;1-3-2/h1-3,5-7,10,12,18H,4,8-9,11,13H2;1H,2H3.
What are the key properties of [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne?
[benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne has a molecular weight of 285.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(3-imidazol-1-ylpropyl)amino]methanol;prop-1-yne is sourced from PubChem (CID 142002586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).