2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine

C14H28N2S — CID 114237800

IUPAC2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CN1CCCC(SC)CC1
InChIInChI=1S/C14H28N2S/c1-4-8-15-11-13(2)12-16-9-5-6-14(17-3)7-10-16/h14-15H,2,4-12H2,1,3H3
InChIKeyRPSBHYNYBPNGRV-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.76
Rot. Bonds7

About 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine

2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine (PubChem CID 114237800) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine
PubChem CID114237800
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)CN1CCCC(SC)CC1
InChIInChI=1S/C14H28N2S/c1-4-8-15-11-13(2)12-16-9-5-6-14(17-3)7-10-16/h14-15H,2,4-12H2,1,3H3
InChIKeyRPSBHYNYBPNGRV-UHFFFAOYSA-N
XLogP2.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(propylaminomethyl)prop-2-enyl]pyrrolidin-3-ol
CID 103070392
2-[[3-(methoxymethyl)piperidin-1-yl]methyl]-N-propylprop-2-en-1-amine
CID 106588399
2-(1,4-oxazepan-4-ylmethyl)-N-propylprop-2-en-1-amine
CID 103070419
N-propyl-2-[(3-propylpyrrolidin-1-yl)methyl]prop-2-en-1-amine
CID 103071251
N-methyl-1-[2-(propylaminomethyl)prop-2-enyl]piperidine-3-carboxamide
CID 103197898
[1-[2-(propylaminomethyl)prop-2-enyl]pyrrolidin-2-yl]methanol
CID 103069579
2-[(2,6-dimethylmorpholin-4-yl)methyl]-N-propylprop-2-en-1-amine
CID 103068847
4-methyl-1-[2-(propylaminomethyl)prop-2-enyl]piperidin-4-ol
CID 103071087
2-[(3,3-dimethylpiperidin-1-yl)methyl]-N-propylprop-2-en-1-amine
CID 103070736
2-[(3,5-dimethylpiperidin-1-yl)methyl]-N-propylprop-2-en-1-amine
CID 103068925
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-N-propylprop-2-en-1-amine
CID 103071135
[3-methyl-1-[2-(propylaminomethyl)prop-2-enyl]pyrrolidin-2-yl]methanol
CID 103071455

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine?
The IUPAC name of 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine (CID 114237800) is 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine.
What is the SMILES notation for 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine?
The canonical SMILES for 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine is C=C(CNCCC)CN1CCCC(SC)CC1.
What is the InChIKey of 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine?
The InChIKey is RPSBHYNYBPNGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-4-8-15-11-13(2)12-16-9-5-6-14(17-3)7-10-16/h14-15H,2,4-12H2,1,3H3.
What are the key properties of 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine?
2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine has a molecular weight of 256.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylazepan-1-yl)methyl]-N-propylprop-2-en-1-amine is sourced from PubChem (CID 114237800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).