3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol

C16H19NOS — CID 67457301

IUPAC3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol
SMILESNCc1ccc(-c2cccc(SCCCO)c2)cc1
InChIInChI=1S/C16H19NOS/c17-12-13-5-7-14(8-6-13)15-3-1-4-16(11-15)19-10-2-9-18/h1,3-8,11,18H,2,9-10,12,17H2
InChIKeyJOJCLQSASUSVNC-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.29
Rot. Bonds6

About 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol

3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol (PubChem CID 67457301) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol
PubChem CID67457301
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol
SMILESNCc1ccc(-c2cccc(SCCCO)c2)cc1
InChIInChI=1S/C16H19NOS/c17-12-13-5-7-14(8-6-13)15-3-1-4-16(11-15)19-10-2-9-18/h1,3-8,11,18H,2,9-10,12,17H2
InChIKeyJOJCLQSASUSVNC-UHFFFAOYSA-N
XLogP3.29
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol (CID 67457301) is 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol is NCc1ccc(-c2cccc(SCCCO)c2)cc1.
What is the InChIKey of 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is JOJCLQSASUSVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c17-12-13-5-7-14(8-6-13)15-3-1-4-16(11-15)19-10-2-9-18/h1,3-8,11,18H,2,9-10,12,17H2.
What are the key properties of 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol?
3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 273.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)phenyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 67457301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).