2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride

C25H46ClNO4 — CID 71612675

IUPAC2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl
InChIInChI=1S/C25H45NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-24-16-14-23(15-17-24)19-26-25(20-27,21-28)22-29;/h14-17,26-29H,2-13,18-22H2,1H3;1H
InChIKeyPVAIOZRRZKWMSP-UHFFFAOYSA-N
MW460.10 g/mol
LogP4.99
Rot. Bonds20

About 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride

2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride (PubChem CID 71612675) has the molecular formula C25H46ClNO4 and a molecular weight of 460.10 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride
PubChem CID71612675
Molecular FormulaC25H46ClNO4
Molecular Weight460.10 g/mol
Exact Mass459.31
IUPAC Name2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride
SMILESCCCCCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl
InChIInChI=1S/C25H45NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-24-16-14-23(15-17-24)19-26-25(20-27,21-28)22-29;/h14-17,26-29H,2-13,18-22H2,1H3;1H
InChIKeyPVAIOZRRZKWMSP-UHFFFAOYSA-N
XLogP4.99
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.10
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(4-pentoxyphenyl)methylamino]propan-1-ol
CID 28725557
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
5-[4-[(tert-butylamino)methyl]phenoxy]pentan-1-ol
CID 63062040
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 54805408
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride (CID 71612675) is 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride is CCCCCCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1.Cl.
What is the InChIKey of 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
The InChIKey is PVAIOZRRZKWMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-24-16-14-23(15-17-24)19-26-25(20-27,21-28)22-29;/h14-17,26-29H,2-13,18-22H2,1H3;1H.
What are the key properties of 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride?
2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride has a molecular weight of 460.10 g/mol, XLogP of 4.99, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[(4-tetradecoxyphenyl)methylamino]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 71612675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).