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

C16H23NO3 — CID 93161426

IUPAC(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCOC)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-10-20-14-16(18)13-17(9-11-19-2)12-15-7-5-4-6-8-15/h1,4-8,16,18H,9-14H2,2H3/t16-/m0/s1
InChIKeyRXTSKAMYQUTFEC-INIZCTEOSA-N
MW277.36 g/mol
LogP1.15
Rot. Bonds10

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

(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93161426) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93161426
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(CCOC)Cc1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-10-20-14-16(18)13-17(9-11-19-2)12-15-7-5-4-6-8-15/h1,4-8,16,18H,9-14H2,2H3/t16-/m0/s1
InChIKeyRXTSKAMYQUTFEC-INIZCTEOSA-N
XLogP1.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.15
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

1-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713733
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713875
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93160389
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
(2R)-1-[(3-methoxyphenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162883
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
1-[benzyl(2-methoxyethyl)amino]pentan-2-ol
CID 24713640
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
(2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93161480
1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682208
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93146968
(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218244

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 93161426) is (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(CCOC)Cc1ccccc1.
What is the InChIKey of (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is RXTSKAMYQUTFEC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-10-20-14-16(18)13-17(9-11-19-2)12-15-7-5-4-6-8-15/h1,4-8,16,18H,9-14H2,2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 277.36 g/mol, XLogP of 1.15, 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-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93161426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).