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

C25H28ClNO4 — CID 10275107

IUPAC2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C25H28ClNO4/c26-24-15-23(12-11-20(24)8-5-13-25(27,17-28)18-29)31-22-10-4-9-21(14-22)30-16-19-6-2-1-3-7-19/h1-4,6-7,9-12,14-15,28-29H,5,8,13,16-18,27H2
InChIKeyBDFJIKKRHKETKI-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.72
Rot. Bonds11

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

2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol (PubChem CID 10275107) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
PubChem CID10275107
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl
InChIInChI=1S/C25H28ClNO4/c26-24-15-23(12-11-20(24)8-5-13-25(27,17-28)18-29)31-22-10-4-9-21(14-22)30-16-19-6-2-1-3-7-19/h1-4,6-7,9-12,14-15,28-29H,5,8,13,16-18,27H2
InChIKeyBDFJIKKRHKETKI-UHFFFAOYSA-N
XLogP4.72
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
CID 10118339
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
CID 59837309
(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
CID 68588137
2-amino-2-[3-[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]propyl]propane-1,3-diol
CID 142999951
5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 142674094
3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propan-1-ol
CID 59837293
[(2R)-2-amino-4-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 51529911
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
CID 67076965
CID 67076965
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol (CID 10275107) is 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol?
The InChIKey is BDFJIKKRHKETKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c26-24-15-23(12-11-20(24)8-5-13-25(27,17-28)18-29)31-22-10-4-9-21(14-22)30-16-19-6-2-1-3-7-19/h1-4,6-7,9-12,14-15,28-29H,5,8,13,16-18,27H2.
What are the key properties of 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol has a molecular weight of 441.96 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 10275107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).