(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

C18H27NO2 — CID 93164699

IUPAC(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1cc(C)ccc1C)C(C)C
InChIInChI=1S/C18H27NO2/c1-6-9-21-13-18(20)12-19(14(2)3)11-17-10-15(4)7-8-16(17)5/h1,7-8,10,14,18,20H,9,11-13H2,2-5H3/t18-/m1/s1
InChIKeyWBJGAQHTGYWAKJ-GOSISDBHSA-N
MW289.42 g/mol
LogP2.52
Rot. Bonds8

About (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93164699) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93164699
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1cc(C)ccc1C)C(C)C
InChIInChI=1S/C18H27NO2/c1-6-9-21-13-18(20)12-19(14(2)3)11-17-10-15(4)7-8-16(17)5/h1,7-8,10,14,18,20H,9,11-13H2,2-5H3/t18-/m1/s1
InChIKeyWBJGAQHTGYWAKJ-GOSISDBHSA-N
XLogP2.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628517
(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164686
(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93147397
(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93163210
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606
(2R)-1-[[(2R)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628431
(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93160945
(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
(2R)-1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93164993
1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46007981
(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 99729142
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 46029229

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (CID 93164699) is (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1cc(C)ccc1C)C(C)C.
What is the InChIKey of (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is WBJGAQHTGYWAKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO2/c1-6-9-21-13-18(20)12-19(14(2)3)11-17-10-15(4)7-8-16(17)5/h1,7-8,10,14,18,20H,9,11-13H2,2-5H3/t18-/m1/s1.
What are the key properties of (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 289.42 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93164699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).