2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride

C18H32ClNO2 — CID 45261202

IUPAC2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
InChIInChI=1S/C18H31NO2.ClH/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18(19,14-20)15-21;/h8-11,20-21H,2-7,12-15,19H2,1H3;1H
InChIKeyZMHVFZNMKCLXQE-UHFFFAOYSA-N
MW329.91 g/mol
LogP3.24
Rot. Bonds11

About 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride (PubChem CID 45261202) has the molecular formula C18H32ClNO2 and a molecular weight of 329.91 g/mol. Its IUPAC name is 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
PubChem CID45261202
Molecular FormulaC18H32ClNO2
Molecular Weight329.91 g/mol
Exact Mass329.21
IUPAC Name2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl
InChIInChI=1S/C18H31NO2.ClH/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18(19,14-20)15-21;/h8-11,20-21H,2-7,12-15,19H2,1H3;1H
InChIKeyZMHVFZNMKCLXQE-UHFFFAOYSA-N
XLogP3.24
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.91
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
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
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-[2-[4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 101073661
[2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] acetate;2,2,2-trifluoroacetic acid
CID 139025028

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride (CID 45261202) is 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride is CCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl.
What is the InChIKey of 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is ZMHVFZNMKCLXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.ClH/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18(19,14-20)15-21;/h8-11,20-21H,2-7,12-15,19H2,1H3;1H.
What are the key properties of 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 329.91 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 45261202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).