[2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone

C19H23NO3 — CID 10870714

IUPAC[2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone
SMILESCC(C)CCCNc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C19H23NO3/c1-13(2)7-6-12-20-17-16(21)11-10-15(19(17)23)18(22)14-8-4-3-5-9-14/h3-5,8-11,13,20-21,23H,6-7,12H2,1-2H3
InChIKeyAFNVYJBZMYWILM-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.18
Rot. Bonds7

About [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone

[2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone (PubChem CID 10870714) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone
PubChem CID10870714
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone
SMILESCC(C)CCCNc1c(O)ccc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C19H23NO3/c1-13(2)7-6-12-20-17-16(21)11-10-15(19(17)23)18(22)14-8-4-3-5-9-14/h3-5,8-11,13,20-21,23H,6-7,12H2,1-2H3
InChIKeyAFNVYJBZMYWILM-UHFFFAOYSA-N
XLogP4.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone
CID 15856191
4-(4-methylpentylamino)benzoic acid
CID 63003341
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
2,6-dimethyl-N-(4-methylpentyl)aniline
CID 83156860
6-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63002439
6-methyl-1-phenylheptan-1-one
CID 64505975
[2-hydroxy-4-(2-hydroxypropyl)phenyl]-phenylmethanone
CID 70252178
18-methyl-1-phenylnonadecan-1-one
CID 141198244
2-[(4-methylpentylamino)methyl]phenol
CID 61044240
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
CID 70472196
(2-hydroxy-3-methoxy-4-methylphenyl)-phenylmethanone
CID 67125104

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone?
The IUPAC name of [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone (CID 10870714) is [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone.
What is the SMILES notation for [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone?
The canonical SMILES for [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone is CC(C)CCCNc1c(O)ccc(C(=O)c2ccccc2)c1O.
What is the InChIKey of [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone?
The InChIKey is AFNVYJBZMYWILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-13(2)7-6-12-20-17-16(21)11-10-15(19(17)23)18(22)14-8-4-3-5-9-14/h3-5,8-11,13,20-21,23H,6-7,12H2,1-2H3.
What are the key properties of [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone?
[2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone has a molecular weight of 313.40 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-3-(4-methylpentylamino)phenyl]-phenylmethanone is sourced from PubChem (CID 10870714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).