1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol

C16H19NO2 — CID 111490400

IUPAC1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESC#CCN(CC#C)CC(O)COc1ccccc1C
InChIInChI=1S/C16H19NO2/c1-4-10-17(11-5-2)12-15(18)13-19-16-9-7-6-8-14(16)3/h1-2,6-9,15,18H,10-13H2,3H3
InChIKeyVFBXHBDLRYIZBX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.30
Rot. Bonds7

About 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol

1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 111490400) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID111490400
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol
SMILESC#CCN(CC#C)CC(O)COc1ccccc1C
InChIInChI=1S/C16H19NO2/c1-4-10-17(11-5-2)12-15(18)13-19-16-9-7-6-8-14(16)3/h1-2,6-9,15,18H,10-13H2,3H3
InChIKeyVFBXHBDLRYIZBX-UHFFFAOYSA-N
XLogP1.30
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2915985
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
1-[cyclopropylmethyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 78782947
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727
(2R)-1-[(2,5-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93161722
1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 24717275
1-[(2,4-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 42682310
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-[ethyl(furan-3-ylmethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 110922574
1-(2-methylphenoxy)-3-[2-methylpropyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
CID 46007466

Frequently Asked Questions

What is the IUPAC name of 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol (CID 111490400) is 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol is C#CCN(CC#C)CC(O)COc1ccccc1C.
What is the InChIKey of 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is VFBXHBDLRYIZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-10-17(11-5-2)12-15(18)13-19-16-9-7-6-8-14(16)3/h1-2,6-9,15,18H,10-13H2,3H3.
What are the key properties of 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol?
1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 257.33 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 111490400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).