2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol

C25H28ClNO3 — CID 142999951

IUPAC2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1cccc(-c2ccc(OCc3ccccc3)c(Cl)c2)c1
InChIInChI=1S/C25H28ClNO3/c26-23-15-22(11-12-24(23)30-16-20-6-2-1-3-7-20)21-10-4-8-19(14-21)9-5-13-25(27,17-28)18-29/h1-4,6-8,10-12,14-15,28-29H,5,9,13,16-18,27H2
InChIKeyBQCGQCYYHPLTON-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.59
Rot. Bonds10

About 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol

2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol (PubChem CID 142999951) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol
PubChem CID142999951
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1cccc(-c2ccc(OCc3ccccc3)c(Cl)c2)c1
InChIInChI=1S/C25H28ClNO3/c26-23-15-22(11-12-24(23)30-16-20-6-2-1-3-7-20)21-10-4-8-19(14-21)9-5-13-25(27,17-28)18-29/h1-4,6-8,10-12,14-15,28-29H,5,9,13,16-18,27H2
InChIKeyBQCGQCYYHPLTON-UHFFFAOYSA-N
XLogP4.59
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
2-(3-chloro-4-phenylmethoxyphenyl)aniline
CID 145161607
3-chloro-N'-hydroxy-4-phenylmethoxybenzenecarboximidamide
CID 76899274
2-(3-chloro-4-phenylmethoxyphenyl)propan-2-amine
CID 117441509
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CID 23078200
3-amino-1-(3-chloro-4-phenylmethoxyphenyl)propan-1-one
CID 117468024
2-amino-2-[2-[3-[4-(2-methylpropoxy)phenyl]phenyl]ethyl]propane-1,3-diol
CID 11695856
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
5-phenyl-2-phenylmethoxyphenol
CID 11994792
3-(3-chloro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3829147
2-chloro-1-(3-chloro-4-phenylmethoxyphenyl)ethanol
CID 23191762

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol (CID 142999951) is 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1cccc(-c2ccc(OCc3ccccc3)c(Cl)c2)c1.
What is the InChIKey of 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol?
The InChIKey is BQCGQCYYHPLTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c26-23-15-22(11-12-24(23)30-16-20-6-2-1-3-7-20)21-10-4-8-19(14-21)9-5-13-25(27,17-28)18-29/h1-4,6-8,10-12,14-15,28-29H,5,9,13,16-18,27H2.
What are the key properties of 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol has a molecular weight of 425.96 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 142999951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).