2-[heptyl(propyl)amino]ethanol;methanethiol

C13H31NOS — CID 177227133

IUPAC2-[heptyl(propyl)amino]ethanol;methanethiol
SMILESCCCCCCCN(CCC)CCO.CS
InChIInChI=1S/C12H27NO.CH4S/c1-3-5-6-7-8-10-13(9-4-2)11-12-14;1-2/h14H,3-12H2,1-2H3;2H,1H3
InChIKeyQWSYYNMYAVFUJI-UHFFFAOYSA-N
MW249.46 g/mol
LogP3.21
Rot. Bonds10

About 2-[heptyl(propyl)amino]ethanol;methanethiol

2-[heptyl(propyl)amino]ethanol;methanethiol (PubChem CID 177227133) has the molecular formula C13H31NOS and a molecular weight of 249.46 g/mol. Its IUPAC name is 2-[heptyl(propyl)amino]ethanol;methanethiol.

Molecular Properties

Compound Name2-[heptyl(propyl)amino]ethanol;methanethiol
PubChem CID177227133
Molecular FormulaC13H31NOS
Molecular Weight249.46 g/mol
Exact Mass249.21
IUPAC Name2-[heptyl(propyl)amino]ethanol;methanethiol
SMILESCCCCCCCN(CCC)CCO.CS
InChIInChI=1S/C12H27NO.CH4S/c1-3-5-6-7-8-10-13(9-4-2)11-12-14;1-2/h14H,3-12H2,1-2H3;2H,1H3
InChIKeyQWSYYNMYAVFUJI-UHFFFAOYSA-N
XLogP3.21
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[octadecyl(propyl)amino]ethanol
CID 151447456
2-[hexadecyl(propyl)amino]ethanol
CID 18346925
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
3-[decyl(propyl)amino]propan-1-ol
CID 13122229
3-[hexyl(2-hydroxyethyl)amino]propan-1-ol
CID 138077793
2-[3-[bis(2-hydroxyethyl)amino]propyl-hexadecylamino]ethanol;dihydrofluoride
CID 166791794
4-(didodecylamino)butan-1-ol;2-(didodecylamino)ethanol;3-(didodecylamino)propan-1-ol;2-[di(nonyl)amino]ethanol
CID 158988297
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050

Frequently Asked Questions

What is the IUPAC name of 2-[heptyl(propyl)amino]ethanol;methanethiol?
The IUPAC name of 2-[heptyl(propyl)amino]ethanol;methanethiol (CID 177227133) is 2-[heptyl(propyl)amino]ethanol;methanethiol.
What is the SMILES notation for 2-[heptyl(propyl)amino]ethanol;methanethiol?
The canonical SMILES for 2-[heptyl(propyl)amino]ethanol;methanethiol is CCCCCCCN(CCC)CCO.CS.
What is the InChIKey of 2-[heptyl(propyl)amino]ethanol;methanethiol?
The InChIKey is QWSYYNMYAVFUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO.CH4S/c1-3-5-6-7-8-10-13(9-4-2)11-12-14;1-2/h14H,3-12H2,1-2H3;2H,1H3.
What are the key properties of 2-[heptyl(propyl)amino]ethanol;methanethiol?
2-[heptyl(propyl)amino]ethanol;methanethiol has a molecular weight of 249.46 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptyl(propyl)amino]ethanol;methanethiol is sourced from PubChem (CID 177227133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).