N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine

C16H27NO2S — CID 115764090

IUPACN-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(C)CCOc1ccc(CNCC(C)S(C)=O)cc1
InChIInChI=1S/C16H27NO2S/c1-13(2)9-10-19-16-7-5-15(6-8-16)12-17-11-14(3)20(4)18/h5-8,13-14,17H,9-12H2,1-4H3
InChIKeyDRNOPFMMGOWVJF-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.97
Rot. Bonds9

About N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine

N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine (PubChem CID 115764090) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
PubChem CID115764090
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine
SMILESCC(C)CCOc1ccc(CNCC(C)S(C)=O)cc1
InChIInChI=1S/C16H27NO2S/c1-13(2)9-10-19-16-7-5-15(6-8-16)12-17-11-14(3)20(4)18/h5-8,13-14,17H,9-12H2,1-4H3
InChIKeyDRNOPFMMGOWVJF-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-butoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711791
N-[[4-(methoxymethyl)phenyl]methyl]-2-methylsulfinylpropan-1-amine
CID 115764049
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
CID 60888382
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
N-[2-[[4-(3-methylbutoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 29270866
2,2,3,3-tetrafluoro-N-[[4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 106289896
N,N-dimethyl-3-[[4-(3-methylbutoxy)phenyl]methylamino]propanamide
CID 60926493
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115763989
3-methylsulfinyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 115711701
2-methyl-5-[[4-(3-methylbutoxy)phenyl]methylamino]pentan-1-ol
CID 103859561
1-[4-(3-methylbutoxy)phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 28671880

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine (CID 115764090) is N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine is CC(C)CCOc1ccc(CNCC(C)S(C)=O)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is DRNOPFMMGOWVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-13(2)9-10-19-16-7-5-15(6-8-16)12-17-11-14(3)20(4)18/h5-8,13-14,17H,9-12H2,1-4H3.
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine?
N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]methyl]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 115764090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).