(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride

C13H20ClNS — CID 115605448

IUPAC(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride
SMILESCSCCNC/C(C)=C/c1ccccc1.Cl
InChIInChI=1S/C13H19NS.ClH/c1-12(11-14-8-9-15-2)10-13-6-4-3-5-7-13;/h3-7,10,14H,8-9,11H2,1-2H3;1H/b12-10+;
InChIKeyHXVVBMFCCKXRRG-VHPXAQPISA-N
MW257.83 g/mol
LogP3.46
Rot. Bonds6

About (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride

(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride (PubChem CID 115605448) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride
PubChem CID115605448
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride
SMILESCSCCNC/C(C)=C/c1ccccc1.Cl
InChIInChI=1S/C13H19NS.ClH/c1-12(11-14-8-9-15-2)10-13-6-4-3-5-7-13;/h3-7,10,14H,8-9,11H2,1-2H3;1H/b12-10+;
InChIKeyHXVVBMFCCKXRRG-VHPXAQPISA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine
CID 115639100
3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride
CID 115605434
3-[(2-methyl-3-phenylprop-2-enyl)amino]propan-1-ol
CID 68679938
3-[[(Z)-2-methyl-3-phenylprop-2-enyl]amino]propanamide
CID 115875443
N-[3-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]propyl]ethanesulfonamide
CID 119108394
2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]acetamide
CID 69252913
(E)-2-methyl-3-phenyl-N-(3-propan-2-yloxypropyl)prop-2-en-1-amine
CID 119107756
2-methyl-3-phenyl-N-(2-piperidin-1-ylethyl)prop-2-en-1-amine
CID 68682291
2-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-en-1-amine
CID 68681903
(E)-2-methyl-N-[(2-methylcyclopropyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 115605478
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
N-tert-butyl-2-methyl-3-phenylprop-2-en-1-amine
CID 72556558

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride (CID 115605448) is (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride is CSCCNC/C(C)=C/c1ccccc1.Cl.
What is the InChIKey of (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride?
The InChIKey is HXVVBMFCCKXRRG-VHPXAQPISA-N. The full InChI is InChI=1S/C13H19NS.ClH/c1-12(11-14-8-9-15-2)10-13-6-4-3-5-7-13;/h3-7,10,14H,8-9,11H2,1-2H3;1H/b12-10+;.
What are the key properties of (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride?
(E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride has a molecular weight of 257.83 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 115605448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).