[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate

C19H29NO4 — CID 134100040

IUPAC[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(CNC(C)CCCC(C)C)c1
InChIInChI=1S/C19H29NO4/c1-13(2)7-6-8-14(3)20-12-17-11-18(23-15(4)21)9-10-19(17)24-16(5)22/h9-11,13-14,20H,6-8,12H2,1-5H3
InChIKeyDZXATFQLEWMOGM-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.84
Rot. Bonds9

About [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate

[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate (PubChem CID 134100040) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate
PubChem CID134100040
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(CNC(C)CCCC(C)C)c1
InChIInChI=1S/C19H29NO4/c1-13(2)7-6-8-14(3)20-12-17-11-18(23-15(4)21)9-10-19(17)24-16(5)22/h9-11,13-14,20H,6-8,12H2,1-5H3
InChIKeyDZXATFQLEWMOGM-UHFFFAOYSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
CID 93035260
2-[(6-methylheptan-2-ylamino)methyl]phenol
CID 43102859
[4-methoxy-2-[(2S)-2-methyl-3-oxobutyl]phenyl] acetate
CID 132990171
[2-(3-methylbutyl)-4-(methylcarbamoyl)phenyl] acetate
CID 129312469
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
[3-[2-[acetyl(methyl)amino]propyl]-4-acetyloxyphenyl] acetate
CID 6430863
6-[(2-bromo-5-methoxyphenyl)methylamino]-2-methylheptanoic acid
CID 65322752
N-[(2,5-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113239134
N-[(2,4-dimethylphenyl)methyl]-6-methylheptan-2-amine
CID 43080523
[4-carbonochloridoyl-2-(3-methylbutyl)phenyl] acetate
CID 154084815
(2S)-2-[(2-acetyloxyphenyl)methylamino]-3-methylbutanoic acid
CID 68815908

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate?
The IUPAC name of [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate (CID 134100040) is [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate?
The canonical SMILES for [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate is CC(=O)Oc1ccc(OC(C)=O)c(CNC(C)CCCC(C)C)c1.
What is the InChIKey of [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate?
The InChIKey is DZXATFQLEWMOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-13(2)7-6-8-14(3)20-12-17-11-18(23-15(4)21)9-10-19(17)24-16(5)22/h9-11,13-14,20H,6-8,12H2,1-5H3.
What are the key properties of [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate?
[4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate has a molecular weight of 335.44 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[(6-methylheptan-2-ylamino)methyl]phenyl] acetate is sourced from PubChem (CID 134100040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).