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

C19H34ClNO2 — CID 45264761

IUPAC2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCc1ccc(CCCC(N)(CO)CO)cc1.Cl
InChIInChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-8-17-10-12-18(13-11-17)9-7-14-19(20,15-21)16-22;/h10-13,21-22H,2-9,14-16,20H2,1H3;1H
InChIKeyLRXLGERLVOFVEP-UHFFFAOYSA-N
MW343.94 g/mol
LogP3.63
Rot. Bonds12

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

2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride (PubChem CID 45264761) has the molecular formula C19H34ClNO2 and a molecular weight of 343.94 g/mol. Its IUPAC name is 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
PubChem CID45264761
Molecular FormulaC19H34ClNO2
Molecular Weight343.94 g/mol
Exact Mass343.23
IUPAC Name2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
SMILESCCCCCCCc1ccc(CCCC(N)(CO)CO)cc1.Cl
InChIInChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-8-17-10-12-18(13-11-17)9-7-14-19(20,15-21)16-22;/h10-13,21-22H,2-9,14-16,20H2,1H3;1H
InChIKeyLRXLGERLVOFVEP-UHFFFAOYSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.94
LogP ≤ 53.63
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-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
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CID 10595435
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
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-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875
2-amino-2-octadecylpropane-1,3-diol
CID 10712432
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
[(2R)-2-amino-1-hydroxy-5-(4-octylphenyl)pentan-2-yl]phosphonic acid
CID 101386529
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride (CID 45264761) is 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride is CCCCCCCc1ccc(CCCC(N)(CO)CO)cc1.Cl.
What is the InChIKey of 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride?
The InChIKey is LRXLGERLVOFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-8-17-10-12-18(13-11-17)9-7-14-19(20,15-21)16-22;/h10-13,21-22H,2-9,14-16,20H2,1H3;1H.
What are the key properties of 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride?
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride has a molecular weight of 343.94 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 45264761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).