ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride

C10H16ClNO2S — CID 75485375

IUPACethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride
SMILESCCOC(=O)CCNCc1cccs1.Cl
InChIInChI=1S/C10H15NO2S.ClH/c1-2-13-10(12)5-6-11-8-9-4-3-7-14-9;/h3-4,7,11H,2,5-6,8H2,1H3;1H
InChIKeyWKXCWKFCIQSTIB-UHFFFAOYSA-N
MW249.76 g/mol
LogP2.21
Rot. Bonds6

About ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride

ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride (PubChem CID 75485375) has the molecular formula C10H16ClNO2S and a molecular weight of 249.76 g/mol. Its IUPAC name is ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride
PubChem CID75485375
Molecular FormulaC10H16ClNO2S
Molecular Weight249.76 g/mol
Exact Mass249.06
IUPAC Nameethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride
SMILESCCOC(=O)CCNCc1cccs1.Cl
InChIInChI=1S/C10H15NO2S.ClH/c1-2-13-10(12)5-6-11-8-9-4-3-7-14-9;/h3-4,7,11H,2,5-6,8H2,1H3;1H
InChIKeyWKXCWKFCIQSTIB-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.76
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-Isopropoxy-propyl)-thiophen-2-ylmethyl-amine
CID 3155084
(2-Methoxyethyl)[(thiophen-2-yl)methyl]amine
CID 4719999
N-(3-Methoxypropyl)-N-(thien-2-ylmethyl)amine
CID 17206465
(Methyl-thiophen-2-ylmethyl-thiocarbamoylsulfanyl)-acetic acid butyl ester
CID 3110791
3-[4-[3-(Thiophen-2-ylmethylamino)propoxy]butoxy]propan-1-amine
CID 76317037
3-(Thiophen-2-ylmethylamino)propanoic acid
CID 3308288
beta-Alanine, N-(thiophene-2-carbonyl)-, ethyl ester
CID 52195149
Methyl (thiophen-2-ylmethyl)glycinate
CID 11332886
Methyl 3-[(3-methoxy-3-oxopropyl)-(thiophen-2-ylmethyl)amino]propanoate
CID 54338349
ethyl N-[3-oxo-3-[[(1S)-1-thiophen-2-ylethyl]amino]propyl]carbamate
CID 38402878
2,2-Difluoro-3-(2-thiophen-2-yl-ethylamino)-propionic acid ethyl ester
CID 58014980
N-(thiophen-2-ylmethyl)propan-1-amine;2,2,2-trifluoroacetic acid
CID 177706258

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride (CID 75485375) is ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride is CCOC(=O)CCNCc1cccs1.Cl.
What is the InChIKey of ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride?
The InChIKey is WKXCWKFCIQSTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S.ClH/c1-2-13-10(12)5-6-11-8-9-4-3-7-14-9;/h3-4,7,11H,2,5-6,8H2,1H3;1H.
What are the key properties of ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride?
ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride has a molecular weight of 249.76 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(thiophen-2-ylmethylamino)propanoate;hydrochloride is sourced from PubChem (CID 75485375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).