octan-2-yl 3-(4-methylanilino)propanoate

C18H29NO2 — CID 63540921

IUPACoctan-2-yl 3-(4-methylanilino)propanoate
SMILESCCCCCCC(C)OC(=O)CCNc1ccc(C)cc1
InChIInChI=1S/C18H29NO2/c1-4-5-6-7-8-16(3)21-18(20)13-14-19-17-11-9-15(2)10-12-17/h9-12,16,19H,4-8,13-14H2,1-3H3
InChIKeyHIYHTXCPQFJYDV-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.70
Rot. Bonds10

About octan-2-yl 3-(4-methylanilino)propanoate

octan-2-yl 3-(4-methylanilino)propanoate (PubChem CID 63540921) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is octan-2-yl 3-(4-methylanilino)propanoate.

Molecular Properties

Compound Nameoctan-2-yl 3-(4-methylanilino)propanoate
PubChem CID63540921
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameoctan-2-yl 3-(4-methylanilino)propanoate
SMILESCCCCCCC(C)OC(=O)CCNc1ccc(C)cc1
InChIInChI=1S/C18H29NO2/c1-4-5-6-7-8-16(3)21-18(20)13-14-19-17-11-9-15(2)10-12-17/h9-12,16,19H,4-8,13-14H2,1-3H3
InChIKeyHIYHTXCPQFJYDV-UHFFFAOYSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octan-2-yl 2-(4-hydroxyanilino)acetate
CID 61302691
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
ethyl 3-(4-methylanilino)propanoate
CID 23052674
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
4-O-decan-2-yl 1-O-(2-methoxy-5-methylphenyl) butanedioate
CID 91716171

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 3-(4-methylanilino)propanoate?
The IUPAC name of octan-2-yl 3-(4-methylanilino)propanoate (CID 63540921) is octan-2-yl 3-(4-methylanilino)propanoate.
What is the SMILES notation for octan-2-yl 3-(4-methylanilino)propanoate?
The canonical SMILES for octan-2-yl 3-(4-methylanilino)propanoate is CCCCCCC(C)OC(=O)CCNc1ccc(C)cc1.
What is the InChIKey of octan-2-yl 3-(4-methylanilino)propanoate?
The InChIKey is HIYHTXCPQFJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-5-6-7-8-16(3)21-18(20)13-14-19-17-11-9-15(2)10-12-17/h9-12,16,19H,4-8,13-14H2,1-3H3.
What are the key properties of octan-2-yl 3-(4-methylanilino)propanoate?
octan-2-yl 3-(4-methylanilino)propanoate has a molecular weight of 291.44 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 3-(4-methylanilino)propanoate is sourced from PubChem (CID 63540921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).