1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol

C16H34N2OS — CID 153374426

IUPAC1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol
SMILESCC(C)S.CC(O)CN.CCC.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C3H9NO.C3H8S.C3H8/c1-6-2-4-7(8)5-3-6;1-3(5)2-4;1-3(2)4;1-3-2/h2-5H,8H2,1H3;3,5H,2,4H2,1H3;3-4H,1-2H3;3H2,1-2H3
InChIKeyHLUNOHFYLIGARU-UHFFFAOYSA-N
MW302.53 g/mol
LogP3.64
Rot. Bonds1

About 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol

1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol (PubChem CID 153374426) has the molecular formula C16H34N2OS and a molecular weight of 302.53 g/mol. Its IUPAC name is 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol.

Molecular Properties

Compound Name1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol
PubChem CID153374426
Molecular FormulaC16H34N2OS
Molecular Weight302.53 g/mol
Exact Mass302.24
IUPAC Name1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol
SMILESCC(C)S.CC(O)CN.CCC.Cc1ccc(N)cc1
InChIInChI=1S/C7H9N.C3H9NO.C3H8S.C3H8/c1-6-2-4-7(8)5-3-6;1-3(5)2-4;1-3(2)4;1-3-2/h2-5H,8H2,1H3;3,5H,2,4H2,1H3;3-4H,1-2H3;3H2,1-2H3
InChIKeyHLUNOHFYLIGARU-UHFFFAOYSA-N
XLogP3.64
TPSA72.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol?
The IUPAC name of 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol (CID 153374426) is 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol.
What is the SMILES notation for 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol?
The canonical SMILES for 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol is CC(C)S.CC(O)CN.CCC.Cc1ccc(N)cc1.
What is the InChIKey of 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol?
The InChIKey is HLUNOHFYLIGARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C3H9NO.C3H8S.C3H8/c1-6-2-4-7(8)5-3-6;1-3(5)2-4;1-3(2)4;1-3-2/h2-5H,8H2,1H3;3,5H,2,4H2,1H3;3-4H,1-2H3;3H2,1-2H3.
What are the key properties of 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol?
1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol has a molecular weight of 302.53 g/mol, XLogP of 3.64, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;4-methylaniline;propane;propane-2-thiol is sourced from PubChem (CID 153374426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).