3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate

C18H27NO2 — CID 65240364

IUPAC3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate
SMILESCNC1(CC(=O)OCCCc2ccccc2)CCCCC1
InChIInChI=1S/C18H27NO2/c1-19-18(12-6-3-7-13-18)15-17(20)21-14-8-11-16-9-4-2-5-10-16/h2,4-5,9-10,19H,3,6-8,11-15H2,1H3
InChIKeyPOWMCPQDRWONHR-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.47
Rot. Bonds7

About 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate

3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate (PubChem CID 65240364) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate
PubChem CID65240364
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate
SMILESCNC1(CC(=O)OCCCc2ccccc2)CCCCC1
InChIInChI=1S/C18H27NO2/c1-19-18(12-6-3-7-13-18)15-17(20)21-14-8-11-16-9-4-2-5-10-16/h2,4-5,9-10,19H,3,6-8,11-15H2,1H3
InChIKeyPOWMCPQDRWONHR-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.47
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

benzyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240649
3-phenylpropyl 2-(1-aminocyclobutyl)acetate
CID 79845366
2-propoxyethyl 2-[1-(methylamino)cyclohexyl]acetate
CID 65240459
bis(3-phenylpropyl) hexanedioate
CID 59854363
N-[1-(3-phenylpropyl)cyclohexyl]acetamide
CID 143104770
3-phenylpropyl 4-(cyclohexylamino)-4-oxobutanoate
CID 4779106
bis(3-phenylpropyl) decanedioate
CID 91710064
1-benzyl-N-methylcyclobutan-1-amine
CID 89012773
N-[1-(aminomethyl)cyclopentyl]-4-phenylbutanamide
CID 63754522
CID 175978198
CID 175978198
4-phenylbutyl butanoate
CID 59678642
3-phenylpropyl 3-chloro-3-hydroxypropanoate
CID 174637826

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate (CID 65240364) is 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate is CNC1(CC(=O)OCCCc2ccccc2)CCCCC1.
What is the InChIKey of 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate?
The InChIKey is POWMCPQDRWONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-19-18(12-6-3-7-13-18)15-17(20)21-14-8-11-16-9-4-2-5-10-16/h2,4-5,9-10,19H,3,6-8,11-15H2,1H3.
What are the key properties of 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate?
3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate has a molecular weight of 289.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[1-(methylamino)cyclohexyl]acetate is sourced from PubChem (CID 65240364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).