[4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine

C29H31N3O4 — CID 143289929

IUPAC[4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine
SMILESNc1ccc(CCCCOc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O.Nc1ccccc1N
InChIInChI=1S/C23H23NO4.C6H8N2/c24-20-12-9-16(14-22(20)26)6-4-5-13-28-18-10-11-19(21(25)15-18)23(27)17-7-2-1-3-8-17;7-5-3-1-2-4-6(5)8/h1-3,7-12,14-15,25-26H,4-6,13,24H2;1-4H,7-8H2
InChIKeyRUGIEKZMZIIYPV-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.16
Rot. Bonds8

About [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine

[4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine (PubChem CID 143289929) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine.

Molecular Properties

Compound Name[4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine
PubChem CID143289929
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine
SMILESNc1ccc(CCCCOc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O.Nc1ccccc1N
InChIInChI=1S/C23H23NO4.C6H8N2/c24-20-12-9-16(14-22(20)26)6-4-5-13-28-18-10-11-19(21(25)15-18)23(27)17-7-2-1-3-8-17;7-5-3-1-2-4-6(5)8/h1-3,7-12,14-15,25-26H,4-6,13,24H2;1-4H,7-8H2
InChIKeyRUGIEKZMZIIYPV-UHFFFAOYSA-N
XLogP5.16
TPSA144.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
CID 58352220
[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
CID 58175145
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine?
The IUPAC name of [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine (CID 143289929) is [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine.
What is the SMILES notation for [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine?
The canonical SMILES for [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine is Nc1ccc(CCCCOc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O.Nc1ccccc1N.
What is the InChIKey of [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine?
The InChIKey is RUGIEKZMZIIYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4.C6H8N2/c24-20-12-9-16(14-22(20)26)6-4-5-13-28-18-10-11-19(21(25)15-18)23(27)17-7-2-1-3-8-17;7-5-3-1-2-4-6(5)8/h1-3,7-12,14-15,25-26H,4-6,13,24H2;1-4H,7-8H2.
What are the key properties of [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine?
[4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine has a molecular weight of 485.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-amino-3-hydroxyphenyl)butoxy]-2-hydroxyphenyl]-phenylmethanone;benzene-1,2-diamine is sourced from PubChem (CID 143289929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).