1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone

C14H22N2O2 — CID 148923400

IUPAC1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(CC(C)N)C(C)N)ccc1O
InChIInChI=1S/C14H22N2O2/c1-8(15)6-12(9(2)16)11-4-5-14(18)13(7-11)10(3)17/h4-5,7-9,12,18H,6,15-16H2,1-3H3
InChIKeyPKNHOKXDKKRDAF-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.76
Rot. Bonds5

About 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone

1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone (PubChem CID 148923400) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone
PubChem CID148923400
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(C(CC(C)N)C(C)N)ccc1O
InChIInChI=1S/C14H22N2O2/c1-8(15)6-12(9(2)16)11-4-5-14(18)13(7-11)10(3)17/h4-5,7-9,12,18H,6,15-16H2,1-3H3
InChIKeyPKNHOKXDKKRDAF-UHFFFAOYSA-N
XLogP1.76
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(1R)-1-aminoethyl]-2-hydroxybenzoate
CID 131104948
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-2-hydroxyphenyl]ethanone
CID 170820160
5-[(1R)-1-aminoethyl]-2-hydroxybenzamide
CID 55255475
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866564
methyl 2-hydroxy-5-[hydroxy(propylamino)methyl]benzoate
CID 166872747
4-amino-1-(2-methyl-5-propan-2-ylphenyl)pentan-1-one
CID 116916232
(5S)-2-amino-3-(3,4-dihydroxyphenyl)-5-(2-hydroxybenzoyl)oxyhexanoic acid
CID 67214946

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone (CID 148923400) is 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone is CC(=O)c1cc(C(CC(C)N)C(C)N)ccc1O.
What is the InChIKey of 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone?
The InChIKey is PKNHOKXDKKRDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-8(15)6-12(9(2)16)11-4-5-14(18)13(7-11)10(3)17/h4-5,7-9,12,18H,6,15-16H2,1-3H3.
What are the key properties of 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone?
1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone has a molecular weight of 250.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-diaminohexan-3-yl)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 148923400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).