N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride

C16H23ClN2S — CID 2976089

IUPACN,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride
SMILESCCN(CC)c1ccc(CNCc2cccs2)cc1.Cl
InChIInChI=1S/C16H22N2S.ClH/c1-3-18(4-2)15-9-7-14(8-10-15)12-17-13-16-6-5-11-19-16;/h5-11,17H,3-4,12-13H2,1-2H3;1H
InChIKeyYSDSQAXWIVGYHG-UHFFFAOYSA-N
MW310.89 g/mol
LogP4.31
Rot. Bonds7

About N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride

N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride (PubChem CID 2976089) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride
PubChem CID2976089
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC NameN,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride
SMILESCCN(CC)c1ccc(CNCc2cccs2)cc1.Cl
InChIInChI=1S/C16H22N2S.ClH/c1-3-18(4-2)15-9-7-14(8-10-15)12-17-13-16-6-5-11-19-16;/h5-11,17H,3-4,12-13H2,1-2H3;1H
InChIKeyYSDSQAXWIVGYHG-UHFFFAOYSA-N
XLogP4.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
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CID 10039780

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride?
The IUPAC name of N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride (CID 2976089) is N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride is CCN(CC)c1ccc(CNCc2cccs2)cc1.Cl.
What is the InChIKey of N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride?
The InChIKey is YSDSQAXWIVGYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S.ClH/c1-3-18(4-2)15-9-7-14(8-10-15)12-17-13-16-6-5-11-19-16;/h5-11,17H,3-4,12-13H2,1-2H3;1H.
What are the key properties of N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride?
N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride has a molecular weight of 310.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(thiophen-2-ylmethylamino)methyl]aniline;hydrochloride is sourced from PubChem (CID 2976089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).