2-(heptadecan-9-ylamino)ethyl acetate

C21H43NO2 — CID 19824266

IUPAC2-(heptadecan-9-ylamino)ethyl acetate
SMILESCCCCCCCCC(CCCCCCCC)NCCOC(C)=O
InChIInChI=1S/C21H43NO2/c1-4-6-8-10-12-14-16-21(22-18-19-24-20(3)23)17-15-13-11-9-7-5-2/h21-22H,4-19H2,1-3H3
InChIKeyAHIBKANOVRUHHT-UHFFFAOYSA-N
MW341.58 g/mol
LogP6.01
Rot. Bonds18

About 2-(heptadecan-9-ylamino)ethyl acetate

2-(heptadecan-9-ylamino)ethyl acetate (PubChem CID 19824266) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 2-(heptadecan-9-ylamino)ethyl acetate.

Molecular Properties

Compound Name2-(heptadecan-9-ylamino)ethyl acetate
PubChem CID19824266
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name2-(heptadecan-9-ylamino)ethyl acetate
SMILESCCCCCCCCC(CCCCCCCC)NCCOC(C)=O
InChIInChI=1S/C21H43NO2/c1-4-6-8-10-12-14-16-21(22-18-19-24-20(3)23)17-15-13-11-9-7-5-2/h21-22H,4-19H2,1-3H3
InChIKeyAHIBKANOVRUHHT-UHFFFAOYSA-N
XLogP6.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.01
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

2-(nonan-5-ylamino)ethyl prop-2-enoate
CID 175488339
2-[8-[tert-butyl(dimethyl)silyl]oxyoctan-3-ylamino]ethyl acetate
CID 10904098
octane;propyl acetate
CID 174786724
N-[2-(2-methylprop-2-enoxy)ethyl]undecan-6-amine
CID 114465862
2-acetyloxyethyl acetate;hexane
CID 137406148
heptane;3-methylbutyl acetate
CID 89407384
4-chlorododecyl acetate
CID 527902
6-chlorotetradecyl acetate
CID 527961
11-chlorohexadecyl acetate
CID 527909
5-chlorohexadecyl acetate
CID 527919
azane;tetradecyl acetate
CID 87432458
alumane;hexyl acetate
CID 174832794

Frequently Asked Questions

What is the IUPAC name of 2-(heptadecan-9-ylamino)ethyl acetate?
The IUPAC name of 2-(heptadecan-9-ylamino)ethyl acetate (CID 19824266) is 2-(heptadecan-9-ylamino)ethyl acetate.
What is the SMILES notation for 2-(heptadecan-9-ylamino)ethyl acetate?
The canonical SMILES for 2-(heptadecan-9-ylamino)ethyl acetate is CCCCCCCCC(CCCCCCCC)NCCOC(C)=O.
What is the InChIKey of 2-(heptadecan-9-ylamino)ethyl acetate?
The InChIKey is AHIBKANOVRUHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2/c1-4-6-8-10-12-14-16-21(22-18-19-24-20(3)23)17-15-13-11-9-7-5-2/h21-22H,4-19H2,1-3H3.
What are the key properties of 2-(heptadecan-9-ylamino)ethyl acetate?
2-(heptadecan-9-ylamino)ethyl acetate has a molecular weight of 341.58 g/mol, XLogP of 6.01, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptadecan-9-ylamino)ethyl acetate is sourced from PubChem (CID 19824266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).