N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine

C14H21NS — CID 64665924

IUPACN-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
SMILESC=CCSc1cccc(C(C)NCCC)c1
InChIInChI=1S/C14H21NS/c1-4-9-15-12(3)13-7-6-8-14(11-13)16-10-5-2/h5-8,11-12,15H,2,4,9-10H2,1,3H3
InChIKeyQNEGZZHRAVNIAH-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.03
Rot. Bonds7

About N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 64665924) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID64665924
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
SMILESC=CCSc1cccc(C(C)NCCC)c1
InChIInChI=1S/C14H21NS/c1-4-9-15-12(3)13-7-6-8-14(11-13)16-10-5-2/h5-8,11-12,15H,2,4,9-10H2,1,3H3
InChIKeyQNEGZZHRAVNIAH-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
CID 64665512
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64666128
2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 79355109
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
1-(3-bromophenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 115667995
N-[1-(3-but-3-en-2-yloxyphenyl)ethyl]propan-1-amine
CID 62389853
3-[1-(propylamino)ethyl]benzenethiol
CID 64666341
N-cyclopropyl-2-[3-[1-(propylamino)ethyl]phenyl]sulfanylacetamide
CID 64664243
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine (CID 64665924) is N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine is C=CCSc1cccc(C(C)NCCC)c1.
What is the InChIKey of N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is QNEGZZHRAVNIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-4-9-15-12(3)13-7-6-8-14(11-13)16-10-5-2/h5-8,11-12,15H,2,4,9-10H2,1,3H3.
What are the key properties of N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 235.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 64665924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).