[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C27H39NO2 — CID 67027049

IUPAC[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCC(c1cccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1)C(C)CN(C)C
InChIInChI=1S/C27H39NO2/c1-8-26(20(4)18-28(6)7)24-10-9-11-25(17-24)30-27(29)21(5)23-14-12-22(13-15-23)16-19(2)3/h9-15,17,19-21,26H,8,16,18H2,1-7H3
InChIKeyKBYGXHUPGCDWRF-UHFFFAOYSA-N
MW409.61 g/mol
LogP6.29
Rot. Bonds10

About [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 67027049) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID67027049
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCC(c1cccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1)C(C)CN(C)C
InChIInChI=1S/C27H39NO2/c1-8-26(20(4)18-28(6)7)24-10-9-11-25(17-24)30-27(29)21(5)23-14-12-22(13-15-23)16-19(2)3/h9-15,17,19-21,26H,8,16,18H2,1-7H3
InChIKeyKBYGXHUPGCDWRF-UHFFFAOYSA-N
XLogP6.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate
CID 141187262
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
CID 50899289
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
CID 54760001
(3-deuteriocarbonylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 164670207
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 54760738
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289

Frequently Asked Questions

What is the IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 67027049) is [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CCC(c1cccc(OC(=O)C(C)c2ccc(CC(C)C)cc2)c1)C(C)CN(C)C.
What is the InChIKey of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is KBYGXHUPGCDWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-8-26(20(4)18-28(6)7)24-10-9-11-25(17-24)30-27(29)21(5)23-14-12-22(13-15-23)16-19(2)3/h9-15,17,19-21,26H,8,16,18H2,1-7H3.
What are the key properties of [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 409.61 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 67027049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).