N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

C16H22ClN3OS — CID 17123416

IUPACN-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCCOc1cccc(CNCCCSc2ncccn2)c1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-2-20-15-7-3-6-14(12-15)13-17-8-5-11-21-16-18-9-4-10-19-16;/h3-4,6-7,9-10,12,17H,2,5,8,11,13H2,1H3;1H
InChIKeyCNXZBDAZBPBNGW-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.57
Rot. Bonds9

About N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (PubChem CID 17123416) has the molecular formula C16H22ClN3OS and a molecular weight of 339.89 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
PubChem CID17123416
Molecular FormulaC16H22ClN3OS
Molecular Weight339.89 g/mol
Exact Mass339.12
IUPAC NameN-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCCOc1cccc(CNCCCSc2ncccn2)c1.Cl
InChIInChI=1S/C16H21N3OS.ClH/c1-2-20-15-7-3-6-14(12-15)13-17-8-5-11-21-16-18-9-4-10-19-16;/h3-4,6-7,9-10,12,17H,2,5,8,11,13H2,1H3;1H
InChIKeyCNXZBDAZBPBNGW-UHFFFAOYSA-N
XLogP3.57
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (CID 17123416) is N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is CCOc1cccc(CNCCCSc2ncccn2)c1.Cl.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is CNXZBDAZBPBNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.ClH/c1-2-20-15-7-3-6-14(12-15)13-17-8-5-11-21-16-18-9-4-10-19-16;/h3-4,6-7,9-10,12,17H,2,5,8,11,13H2,1H3;1H.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17123416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).