2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one

C19H22Cl2N2O3 — CID 90106601

IUPAC2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one
SMILESCC(N)C(C(=O)C(c1ccc(O)c(Cl)c1)C(C)N)c1ccc(O)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3/c1-9(22)17(11-3-5-15(24)13(20)7-11)19(26)18(10(2)23)12-4-6-16(25)14(21)8-12/h3-10,17-18,24-25H,22-23H2,1-2H3
InChIKeyFSEBMLMNTSTBLS-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.54
Rot. Bonds6

About 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one

2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one (PubChem CID 90106601) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one.

Molecular Properties

Compound Name2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one
PubChem CID90106601
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one
SMILESCC(N)C(C(=O)C(c1ccc(O)c(Cl)c1)C(C)N)c1ccc(O)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3/c1-9(22)17(11-3-5-15(24)13(20)7-11)19(26)18(10(2)23)12-4-6-16(25)14(21)8-12/h3-10,17-18,24-25H,22-23H2,1-2H3
InChIKeyFSEBMLMNTSTBLS-UHFFFAOYSA-N
XLogP3.54
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
2-chloro-4-(1-sulfanylethyl)phenol
CID 137430767
4-[(1R)-1-amino-3-hydroxypropyl]-2-chlorophenol
CID 130691653
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
4-[(1S)-1-amino-2-hydroxyethyl]-2-chlorophenol
CID 55277962
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-chlorophenol
CID 131387812
4-[(1S)-1-aminoprop-2-enyl]-2-chlorophenol;hydrochloride
CID 171221995

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one?
The IUPAC name of 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one (CID 90106601) is 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one.
What is the SMILES notation for 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one?
The canonical SMILES for 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one is CC(N)C(C(=O)C(c1ccc(O)c(Cl)c1)C(C)N)c1ccc(O)c(Cl)c1.
What is the InChIKey of 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one?
The InChIKey is FSEBMLMNTSTBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-9(22)17(11-3-5-15(24)13(20)7-11)19(26)18(10(2)23)12-4-6-16(25)14(21)8-12/h3-10,17-18,24-25H,22-23H2,1-2H3.
What are the key properties of 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one?
2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one has a molecular weight of 397.30 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one is sourced from PubChem (CID 90106601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).