3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol

C18H24N2OS — CID 11301538

IUPAC3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol
SMILESCN(C)Cc1ccccc1Sc1ccc(CCCO)cc1N
InChIInChI=1S/C18H24N2OS/c1-20(2)13-15-7-3-4-8-17(15)22-18-10-9-14(6-5-11-21)12-16(18)19/h3-4,7-10,12,21H,5-6,11,13,19H2,1-2H3
InChIKeyDVAKZGWOGMMTDJ-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.41
Rot. Bonds7

About 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol

3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol (PubChem CID 11301538) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol
PubChem CID11301538
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol
SMILESCN(C)Cc1ccccc1Sc1ccc(CCCO)cc1N
InChIInChI=1S/C18H24N2OS/c1-20(2)13-15-7-3-4-8-17(15)22-18-10-9-14(6-5-11-21)12-16(18)19/h3-4,7-10,12,21H,5-6,11,13,19H2,1-2H3
InChIKeyDVAKZGWOGMMTDJ-UHFFFAOYSA-N
XLogP3.41
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol?
The IUPAC name of 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol (CID 11301538) is 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol.
What is the SMILES notation for 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol?
The canonical SMILES for 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol is CN(C)Cc1ccccc1Sc1ccc(CCCO)cc1N.
What is the InChIKey of 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol?
The InChIKey is DVAKZGWOGMMTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-20(2)13-15-7-3-4-8-17(15)22-18-10-9-14(6-5-11-21)12-16(18)19/h3-4,7-10,12,21H,5-6,11,13,19H2,1-2H3.
What are the key properties of 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol?
3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol has a molecular weight of 316.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]propan-1-ol is sourced from PubChem (CID 11301538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).