3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate

C18H29NO2 — CID 174402485

IUPAC3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate
SMILESCC(C)CCOC(=O)CCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-15(2)13-14-21-18(20)8-6-5-7-16-9-11-17(12-10-16)19(3)4/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyDFPAQLBTBMAFGZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.05
Rot. Bonds9

About 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate

3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate (PubChem CID 174402485) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate.

Molecular Properties

Compound Name3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate
PubChem CID174402485
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate
SMILESCC(C)CCOC(=O)CCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-15(2)13-14-21-18(20)8-6-5-7-16-9-11-17(12-10-16)19(3)4/h9-12,15H,5-8,13-14H2,1-4H3
InChIKeyDFPAQLBTBMAFGZ-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]ethyl dodecanoate
CID 54169047
bis(3-methylbutyl) tetradecanedioate
CID 87116358
(2S)-2-amino-5-[4-(dimethylamino)phenyl]pentanamide
CID 174576031
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 5-[4-(dimethylamino)phenoxy]pentanoate
CID 59839504
2-phenylethyl 4-methylpentanoate
CID 69256004
2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141056021
2-[2-[2-[2-(6-methylheptanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 6-methylheptanoate
CID 141228778
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
3-methylbutyl 11-[3-(3,4-dihydroxyphenyl)propanoylamino]undecanoate
CID 118860312

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate?
The IUPAC name of 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate (CID 174402485) is 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate.
What is the SMILES notation for 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate?
The canonical SMILES for 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate is CC(C)CCOC(=O)CCCCc1ccc(N(C)C)cc1.
What is the InChIKey of 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate?
The InChIKey is DFPAQLBTBMAFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-15(2)13-14-21-18(20)8-6-5-7-16-9-11-17(12-10-16)19(3)4/h9-12,15H,5-8,13-14H2,1-4H3.
What are the key properties of 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate?
3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate has a molecular weight of 291.44 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-[4-(dimethylamino)phenyl]pentanoate is sourced from PubChem (CID 174402485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).