2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol

C23H32ClNO3 — CID 142628668

IUPAC2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CCc1ccc(COCCCCCc2ccccc2)cc1)C(O)Cl
InChIInChI=1S/C23H32ClNO3/c24-22(27)23(25,18-26)15-14-20-10-12-21(13-11-20)17-28-16-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-13,22,26-27H,2,5-6,9,14-18,25H2
InChIKeyQXMQHXIWCPLKFV-UHFFFAOYSA-N
MW405.97 g/mol
LogP3.80
Rot. Bonds13

About 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol

2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 142628668) has the molecular formula C23H32ClNO3 and a molecular weight of 405.97 g/mol. Its IUPAC name is 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID142628668
Molecular FormulaC23H32ClNO3
Molecular Weight405.97 g/mol
Exact Mass405.21
IUPAC Name2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CCc1ccc(COCCCCCc2ccccc2)cc1)C(O)Cl
InChIInChI=1S/C23H32ClNO3/c24-22(27)23(25,18-26)15-14-20-10-12-21(13-11-20)17-28-16-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-13,22,26-27H,2,5-6,9,14-18,25H2
InChIKeyQXMQHXIWCPLKFV-UHFFFAOYSA-N
XLogP3.80
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-(4-octylphenyl)butyl]propane-1,3-diol
CID 142628691
4-(4-phenylbutoxymethyl)aniline
CID 114332885
2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
CID 175512316
8-(8-phenyloctoxy)octylbenzene
CID 56628536
1,13-bis(phenylmethoxy)tridecan-7-ol
CID 153372660
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
4-[2-[2-(6-phenylmethoxyhexoxy)ethoxy]ethoxy]butan-1-ol
CID 164592846
2-(6-phenylhexoxymethyl)phenol
CID 67178479

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol (CID 142628668) is 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol is NC(CO)(CCc1ccc(COCCCCCc2ccccc2)cc1)C(O)Cl.
What is the InChIKey of 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is QXMQHXIWCPLKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO3/c24-22(27)23(25,18-26)15-14-20-10-12-21(13-11-20)17-28-16-6-2-5-9-19-7-3-1-4-8-19/h1,3-4,7-8,10-13,22,26-27H,2,5-6,9,14-18,25H2.
What are the key properties of 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 405.97 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-chloro-2-[2-[4-(5-phenylpentoxymethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 142628668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).