3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol

C17H29NOS — CID 82074310

IUPAC3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol
SMILESCCCCN(C)CCC(O)c1ccc(SCCC)cc1
InChIInChI=1S/C17H29NOS/c1-4-6-12-18(3)13-11-17(19)15-7-9-16(10-8-15)20-14-5-2/h7-10,17,19H,4-6,11-14H2,1-3H3
InChIKeyKXXZZNMVVXABGP-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.34
Rot. Bonds10

About 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol

3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol (PubChem CID 82074310) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol
PubChem CID82074310
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol
SMILESCCCCN(C)CCC(O)c1ccc(SCCC)cc1
InChIInChI=1S/C17H29NOS/c1-4-6-12-18(3)13-11-17(19)15-7-9-16(10-8-15)20-14-5-2/h7-10,17,19H,4-6,11-14H2,1-3H3
InChIKeyKXXZZNMVVXABGP-UHFFFAOYSA-N
XLogP4.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-4-methylphenyl)-3-[butyl(methyl)amino]propan-1-ol
CID 82136110
1-(4-butoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 82073798
3-[methyl(pentyl)amino]-1-(3-methylphenyl)propan-1-ol
CID 62624007
1-(3-chlorophenyl)-3-[methyl(pentyl)amino]propan-1-ol
CID 55098657
3-[butyl(methyl)amino]propane-1,1-diol
CID 87637565
3-[butyl(methyl)amino]-1-(2,4-dimethylphenyl)propan-1-ol
CID 82074631
3-(dimethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073821
2-[butyl(methyl)amino]-1-(4-methoxyphenyl)ethanol
CID 54944684
N-[4-[4-[heptyl(methyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891458
3-[2-(dimethylamino)ethyl-methylamino]-1-phenylpropan-1-ol
CID 63700698
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
3-[butan-2-yl(butyl)amino]-1-(4-chlorophenyl)propan-1-ol
CID 63489960

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol?
The IUPAC name of 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol (CID 82074310) is 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol is CCCCN(C)CCC(O)c1ccc(SCCC)cc1.
What is the InChIKey of 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol?
The InChIKey is KXXZZNMVVXABGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-4-6-12-18(3)13-11-17(19)15-7-9-16(10-8-15)20-14-5-2/h7-10,17,19H,4-6,11-14H2,1-3H3.
What are the key properties of 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol?
3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-1-(4-propylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 82074310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).