2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol

C20H35NO3 — CID 169450532

IUPAC2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)N(C)C)cc1
InChIInChI=1S/C20H35NO3/c1-4-5-6-7-8-15-24-19-11-9-18(10-12-19)13-14-20(16-22,17-23)21(2)3/h9-12,22-23H,4-8,13-17H2,1-3H3
InChIKeyVYLFAPTWTIENRK-UHFFFAOYSA-N
MW337.50 g/mol
LogP3.25
Rot. Bonds13

About 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol

2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol (PubChem CID 169450532) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
PubChem CID169450532
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol
SMILESCCCCCCCOc1ccc(CCC(CO)(CO)N(C)C)cc1
InChIInChI=1S/C20H35NO3/c1-4-5-6-7-8-15-24-19-11-9-18(10-12-19)13-14-20(16-22,17-23)21(2)3/h9-12,22-23H,4-8,13-17H2,1-3H3
InChIKeyVYLFAPTWTIENRK-UHFFFAOYSA-N
XLogP3.25
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
2-amino-2-[2-(4-heptoxyphenyl)ethyl]-3-methylbutan-1-ol;hydrochloride
CID 22439347
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol (CID 169450532) is 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol is CCCCCCCOc1ccc(CCC(CO)(CO)N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol?
The InChIKey is VYLFAPTWTIENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-4-5-6-7-8-15-24-19-11-9-18(10-12-19)13-14-20(16-22,17-23)21(2)3/h9-12,22-23H,4-8,13-17H2,1-3H3.
What are the key properties of 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol?
2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol has a molecular weight of 337.50 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-[2-(4-heptoxyphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 169450532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).