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

C15H20ClN3S — CID 23724381

IUPACN-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCc1ccccc1CNCCCSc1ncccn1.Cl
InChIInChI=1S/C15H19N3S.ClH/c1-13-6-2-3-7-14(13)12-16-8-5-11-19-15-17-9-4-10-18-15;/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3;1H
InChIKeyBPPSLTXFVZHJGL-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.48
Rot. Bonds7

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

N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (PubChem CID 23724381) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
PubChem CID23724381
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC NameN-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCc1ccccc1CNCCCSc1ncccn1.Cl
InChIInChI=1S/C15H19N3S.ClH/c1-13-6-2-3-7-14(13)12-16-8-5-11-19-15-17-9-4-10-18-15;/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3;1H
InChIKeyBPPSLTXFVZHJGL-UHFFFAOYSA-N
XLogP3.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (CID 23724381) is N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is Cc1ccccc1CNCCCSc1ncccn1.Cl.
What is the InChIKey of N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is BPPSLTXFVZHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S.ClH/c1-13-6-2-3-7-14(13)12-16-8-5-11-19-15-17-9-4-10-18-15;/h2-4,6-7,9-10,16H,5,8,11-12H2,1H3;1H.
What are the key properties of N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 309.87 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 23724381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).