3-aminopropyl propanoate;hydrochloride

C6H14ClNO2 — CID 91621397

IUPAC3-aminopropyl propanoate;hydrochloride
SMILESCCC(=O)OCCCN.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-2-6(8)9-5-3-4-7;/h2-5,7H2,1H3;1H
InChIKeyCNTDKAZTAPNGOC-UHFFFAOYSA-N
MW167.64 g/mol
LogP0.71
Rot. Bonds4

About 3-aminopropyl propanoate;hydrochloride

3-aminopropyl propanoate;hydrochloride (PubChem CID 91621397) has the molecular formula C6H14ClNO2 and a molecular weight of 167.64 g/mol. Its IUPAC name is 3-aminopropyl propanoate;hydrochloride.

Molecular Properties

Compound Name3-aminopropyl propanoate;hydrochloride
PubChem CID91621397
Molecular FormulaC6H14ClNO2
Molecular Weight167.64 g/mol
Exact Mass167.07
IUPAC Name3-aminopropyl propanoate;hydrochloride
SMILESCCC(=O)OCCCN.Cl
InChIInChI=1S/C6H13NO2.ClH/c1-2-6(8)9-5-3-4-7;/h2-5,7H2,1H3;1H
InChIKeyCNTDKAZTAPNGOC-UHFFFAOYSA-N
XLogP0.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 50.71
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

14-propanoyloxytetradecyl propanoate
CID 100931915
2-aminoethyl propanoate;zinc
CID 175266115
2-aminoethyl propanoate;cyclopropane
CID 174936306
pentyl propanoate;hydrofluoride
CID 174645674
4-propanoyloxybutyl propanoate
CID 58069301
9-hydroxynonyl propanoate
CID 90020173
4-iodobutyl propanoate
CID 11780110
bis(3-aminopropyl) hexadecanedioate
CID 100956713
butyl acetate;butyl propanoate
CID 146454532
3-aminopropyl 2-(dimethylamino)acetate
CID 45082355
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
4-triethoxysilylbutyl propanoate
CID 141347796

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl propanoate;hydrochloride?
The IUPAC name of 3-aminopropyl propanoate;hydrochloride (CID 91621397) is 3-aminopropyl propanoate;hydrochloride.
What is the SMILES notation for 3-aminopropyl propanoate;hydrochloride?
The canonical SMILES for 3-aminopropyl propanoate;hydrochloride is CCC(=O)OCCCN.Cl.
What is the InChIKey of 3-aminopropyl propanoate;hydrochloride?
The InChIKey is CNTDKAZTAPNGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2.ClH/c1-2-6(8)9-5-3-4-7;/h2-5,7H2,1H3;1H.
What are the key properties of 3-aminopropyl propanoate;hydrochloride?
3-aminopropyl propanoate;hydrochloride has a molecular weight of 167.64 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl propanoate;hydrochloride is sourced from PubChem (CID 91621397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).