(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol

C18H27NO2 — CID 93163210

IUPAC(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCC)Cc1ccc(C)cc1C
InChIInChI=1S/C18H27NO2/c1-5-9-19(13-18(20)14-21-10-6-2)12-17-8-7-15(3)11-16(17)4/h2,7-8,11,18,20H,5,9-10,12-14H2,1,3-4H3/t18-/m1/s1
InChIKeyGEUTYWJHJFUSBG-GOSISDBHSA-N
MW289.42 g/mol
LogP2.53
Rot. Bonds9

About (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93163210) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93163210
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(CCC)Cc1ccc(C)cc1C
InChIInChI=1S/C18H27NO2/c1-5-9-19(13-18(20)14-21-10-6-2)12-17-8-7-15(3)11-16(17)4/h2,7-8,11,18,20H,5,9-10,12-14H2,1,3-4H3/t18-/m1/s1
InChIKeyGEUTYWJHJFUSBG-GOSISDBHSA-N
XLogP2.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.53
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

1-[(2,4-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 42682310
(2R)-1-[3-methoxypropyl-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93162755
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
1-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713733
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 42837102
(2S)-1-[propyl(thiophen-3-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162562
(2R)-1-[3-methoxypropyl-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93160389
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713954
(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162622
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628517
(2R)-1-[(2,5-dimethylphenyl)methyl-propylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93161722

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol (CID 93163210) is (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(CCC)Cc1ccc(C)cc1C.
What is the InChIKey of (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is GEUTYWJHJFUSBG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-9-19(13-18(20)14-21-10-6-2)12-17-8-7-15(3)11-16(17)4/h2,7-8,11,18,20H,5,9-10,12-14H2,1,3-4H3/t18-/m1/s1.
What are the key properties of (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 289.42 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93163210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).