octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate

C18H29NO2 — CID 80549079

IUPACoctan-2-yl 2-(4-aminophenyl)-2-methylpropanoate
SMILESCCCCCCC(C)OC(=O)C(C)(C)c1ccc(N)cc1
InChIInChI=1S/C18H29NO2/c1-5-6-7-8-9-14(2)21-17(20)18(3,4)15-10-12-16(19)13-11-15/h10-14H,5-9,19H2,1-4H3
InChIKeyQIYCCXRXABUULP-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.45
Rot. Bonds8

About octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate

octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate (PubChem CID 80549079) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameoctan-2-yl 2-(4-aminophenyl)-2-methylpropanoate
PubChem CID80549079
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameoctan-2-yl 2-(4-aminophenyl)-2-methylpropanoate
SMILESCCCCCCC(C)OC(=O)C(C)(C)c1ccc(N)cc1
InChIInChI=1S/C18H29NO2/c1-5-6-7-8-9-14(2)21-17(20)18(3,4)15-10-12-16(19)13-11-15/h10-14H,5-9,19H2,1-4H3
InChIKeyQIYCCXRXABUULP-UHFFFAOYSA-N
XLogP4.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 91724696
nonan-2-yl carbamate
CID 19093303
dodecan-2-yl carbamate
CID 87166225
octan-2-yl 2-amino-3,3-dimethylbutanoate
CID 61302112
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
CID 91699105
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
2-propoxyethyl 2-(4-aminophenyl)-2-methylpropanoate
CID 80555976
decan-2-yl 2-hydroxypropanoate
CID 118918104
octadecan-2-yl 2-methylnonadecanoate
CID 58960721

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate?
The IUPAC name of octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate (CID 80549079) is octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate.
What is the SMILES notation for octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate?
The canonical SMILES for octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate is CCCCCCC(C)OC(=O)C(C)(C)c1ccc(N)cc1.
What is the InChIKey of octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate?
The InChIKey is QIYCCXRXABUULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-6-7-8-9-14(2)21-17(20)18(3,4)15-10-12-16(19)13-11-15/h10-14H,5-9,19H2,1-4H3.
What are the key properties of octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate?
octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate has a molecular weight of 291.44 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate is sourced from PubChem (CID 80549079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).