3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol

C13H22N2S — CID 19370979

IUPAC3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol
SMILESCNC(C)Cc1ccc(NCCCS)cc1
InChIInChI=1S/C13H22N2S/c1-11(14-2)10-12-4-6-13(7-5-12)15-8-3-9-16/h4-7,11,14-16H,3,8-10H2,1-2H3
InChIKeyCFNXCTIIWXKBIX-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.57
Rot. Bonds7

About 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol

3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol (PubChem CID 19370979) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol.

Molecular Properties

Compound Name3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol
PubChem CID19370979
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol
SMILESCNC(C)Cc1ccc(NCCCS)cc1
InChIInChI=1S/C13H22N2S/c1-11(14-2)10-12-4-6-13(7-5-12)15-8-3-9-16/h4-7,11,14-16H,3,8-10H2,1-2H3
InChIKeyCFNXCTIIWXKBIX-UHFFFAOYSA-N
XLogP2.57
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.57
H-Bond Donors ≤ 53
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

3-(4-propan-2-ylsulfanylanilino)propane-1-thiol
CID 115224630
N-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 84726402
N-methyl-1-phenylpropan-2-amine
CID 118309477
N-methyl-1-(4-phenylphenyl)propan-2-amine
CID 82540674
potassium;hydride;N-methyl-1-phenylpropan-2-amine
CID 175165101
2-bromo-N-[4-[2-(methylamino)propyl]phenyl]acetamide
CID 163584070
N'-[4-(2-methylpropyl)phenyl]ethane-1,2-diamine
CID 59849275
N-methyl-1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]propan-2-amine
CID 84728944
4-N-(4-methylpentan-2-yl)-1-N-[10-[4-(4-methylpentan-2-ylamino)anilino]decyl]benzene-1,4-diamine
CID 126713435
N-methyl-1-(4-pyridin-4-ylphenyl)propan-2-amine
CID 82540626
4-[(2S)-2-(methylamino)propyl]benzenesulfonyl chloride
CID 163626760
bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
CID 76968318

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol?
The IUPAC name of 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol (CID 19370979) is 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol.
What is the SMILES notation for 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol?
The canonical SMILES for 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol is CNC(C)Cc1ccc(NCCCS)cc1.
What is the InChIKey of 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol?
The InChIKey is CFNXCTIIWXKBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11(14-2)10-12-4-6-13(7-5-12)15-8-3-9-16/h4-7,11,14-16H,3,8-10H2,1-2H3.
What are the key properties of 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol?
3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol has a molecular weight of 238.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(methylamino)propyl]anilino]propane-1-thiol is sourced from PubChem (CID 19370979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).