(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine

C14H21NS — CID 115639100

IUPAC(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine
SMILESCSCCCNC/C(C)=C/c1ccccc1
InChIInChI=1S/C14H21NS/c1-13(12-15-9-6-10-16-2)11-14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b13-11+
InChIKeyKMMCPQOFQUUJOW-ACCUITESSA-N
MW235.40 g/mol
LogP3.43
Rot. Bonds7

About (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine

(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine (PubChem CID 115639100) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine
PubChem CID115639100
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine
SMILESCSCCCNC/C(C)=C/c1ccccc1
InChIInChI=1S/C14H21NS/c1-13(12-15-9-6-10-16-2)11-14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b13-11+
InChIKeyKMMCPQOFQUUJOW-ACCUITESSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.43
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-(2-methylsulfanylethyl)-3-phenylprop-2-en-1-amine;hydrochloride
CID 115605448
3-[(2-methyl-3-phenylprop-2-enyl)amino]propan-1-ol
CID 68679938
(E)-2-methyl-3-phenyl-N-(3-propan-2-yloxypropyl)prop-2-en-1-amine
CID 119107756
2-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-en-1-amine
CID 68681903
N-[3-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]propyl]ethanesulfonamide
CID 119108394
3-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]butan-1-amine;hydrochloride
CID 115605434
3-[[(Z)-2-methyl-3-phenylprop-2-enyl]amino]propanamide
CID 115875443
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
N'-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 119108037
2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]acetamide
CID 69252913
2-methyl-3-phenyl-N-(2-piperidin-1-ylethyl)prop-2-en-1-amine
CID 68682291
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-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine (CID 115639100) is (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine is CSCCCNC/C(C)=C/c1ccccc1.
What is the InChIKey of (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine?
The InChIKey is KMMCPQOFQUUJOW-ACCUITESSA-N. The full InChI is InChI=1S/C14H21NS/c1-13(12-15-9-6-10-16-2)11-14-7-4-3-5-8-14/h3-5,7-8,11,15H,6,9-10,12H2,1-2H3/b13-11+.
What are the key properties of (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine?
(E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine has a molecular weight of 235.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-(3-methylsulfanylpropyl)-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 115639100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).