(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

C21H25NO3 — CID 93164231

IUPAC(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1OC
InChIInChI=1S/C21H25NO3/c1-3-13-25-17-20(23)16-22(14-18-9-5-4-6-10-18)15-19-11-7-8-12-21(19)24-2/h1,4-12,20,23H,13-17H2,2H3/t20-/m0/s1
InChIKeyLWXLQYREOCVTMQ-FQEVSTJZSA-N
MW339.44 g/mol
LogP2.71
Rot. Bonds10

About (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93164231) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93164231
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1OC
InChIInChI=1S/C21H25NO3/c1-3-13-25-17-20(23)16-22(14-18-9-5-4-6-10-18)15-19-11-7-8-12-21(19)24-2/h1,4-12,20,23H,13-17H2,2H3/t20-/m0/s1
InChIKeyLWXLQYREOCVTMQ-FQEVSTJZSA-N
XLogP2.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164224
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161554
1-[benzyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 24714118
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46007808
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007829

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93164231) is (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1OC.
What is the InChIKey of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is LWXLQYREOCVTMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-13-25-17-20(23)16-22(14-18-9-5-4-6-10-18)15-19-11-7-8-12-21(19)24-2/h1,4-12,20,23H,13-17H2,2H3/t20-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 339.44 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93164231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).