2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol

C21H36ClNO2 — CID 142628691

IUPAC2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(CCCCC(N)(CO)C(O)Cl)cc1
InChIInChI=1S/C21H36ClNO2/c1-2-3-4-5-6-7-10-18-12-14-19(15-13-18)11-8-9-16-21(23,17-24)20(22)25/h12-15,20,24-25H,2-11,16-17,23H2,1H3
InChIKeyBQWGRAGQWFFMIO-UHFFFAOYSA-N
MW369.98 g/mol
LogP4.55
Rot. Bonds14

About 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol

2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol (PubChem CID 142628691) has the molecular formula C21H36ClNO2 and a molecular weight of 369.98 g/mol. Its IUPAC name is 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol
PubChem CID142628691
Molecular FormulaC21H36ClNO2
Molecular Weight369.98 g/mol
Exact Mass369.24
IUPAC Name2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc(CCCCC(N)(CO)C(O)Cl)cc1
InChIInChI=1S/C21H36ClNO2/c1-2-3-4-5-6-7-10-18-12-14-19(15-13-18)11-8-9-16-21(23,17-24)20(22)25/h12-15,20,24-25H,2-11,16-17,23H2,1H3
InChIKeyBQWGRAGQWFFMIO-UHFFFAOYSA-N
XLogP4.55
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.98
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-chloro-2-octadecylpropane-1,3-diol
CID 142628651
2-amino-2-methyl-6-(4-octylphenyl)hexan-1-ol
CID 22618767
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol
CID 142628668
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;2-hydroxybutanedioic acid
CID 71498757
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
[(2R)-2-amino-1-hydroxy-5-(4-octylphenyl)pentan-2-yl]phosphonic acid
CID 101386529
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol?
The IUPAC name of 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol (CID 142628691) is 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol?
The canonical SMILES for 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol is CCCCCCCCc1ccc(CCCCC(N)(CO)C(O)Cl)cc1.
What is the InChIKey of 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol?
The InChIKey is BQWGRAGQWFFMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36ClNO2/c1-2-3-4-5-6-7-10-18-12-14-19(15-13-18)11-8-9-16-21(23,17-24)20(22)25/h12-15,20,24-25H,2-11,16-17,23H2,1H3.
What are the key properties of 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol?
2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol has a molecular weight of 369.98 g/mol, XLogP of 4.55, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-chloro-2-[4-(4-octylphenyl)butyl]propane-1,3-diol is sourced from PubChem (CID 142628691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).