N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride

C16H20ClNO2S — CID 6463534

IUPACN-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccc(OCc2cccs2)c(OC)c1.Cl
InChIInChI=1S/C16H19NO2S.ClH/c1-3-8-17-11-13-6-7-15(16(10-13)18-2)19-12-14-5-4-9-20-14;/h3-7,9-10,17H,1,8,11-12H2,2H3;1H
InChIKeyGMPKBVYTJUMFBE-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.03
Rot. Bonds8

About N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride

N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 6463534) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
PubChem CID6463534
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC NameN-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCc1ccc(OCc2cccs2)c(OC)c1.Cl
InChIInChI=1S/C16H19NO2S.ClH/c1-3-8-17-11-13-6-7-15(16(10-13)18-2)19-12-14-5-4-9-20-14;/h3-7,9-10,17H,1,8,11-12H2,2H3;1H
InChIKeyGMPKBVYTJUMFBE-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17293810
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290314
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290330
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]thiophene
CID 29272309
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 2995338
2-fluoro-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]aniline;hydrochloride
CID 19644504
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333187
2-(2-fluorophenyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4723262
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
2-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290099
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 17290142
1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride (CID 6463534) is N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride is C=CCNCc1ccc(OCc2cccs2)c(OC)c1.Cl.
What is the InChIKey of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is GMPKBVYTJUMFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S.ClH/c1-3-8-17-11-13-6-7-15(16(10-13)18-2)19-12-14-5-4-9-20-14;/h3-7,9-10,17H,1,8,11-12H2,2H3;1H.
What are the key properties of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride?
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 325.86 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 6463534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).