N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine

C14H21F2NO2S — CID 115604448

IUPACN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1cccc(CNCCC(C)SC)c1OC(F)F
InChIInChI=1S/C14H21F2NO2S/c1-10(20-3)7-8-17-9-11-5-4-6-12(18-2)13(11)19-14(15)16/h4-6,10,14,17H,7-9H2,1-3H3
InChIKeyPXIAARXBGLJTSO-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.53
Rot. Bonds9

About N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine

N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115604448) has the molecular formula C14H21F2NO2S and a molecular weight of 305.39 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
PubChem CID115604448
Molecular FormulaC14H21F2NO2S
Molecular Weight305.39 g/mol
Exact Mass305.13
IUPAC NameN-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine
SMILESCOc1cccc(CNCCC(C)SC)c1OC(F)F
InChIInChI=1S/C14H21F2NO2S/c1-10(20-3)7-8-17-9-11-5-4-6-12(18-2)13(11)19-14(15)16/h4-6,10,14,17H,7-9H2,1-3H3
InChIKeyPXIAARXBGLJTSO-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-ethoxyethanamine
CID 43627884
4-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylbutan-1-ol
CID 66089640
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115617490
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-pyrazol-1-ylethanamine
CID 61071668
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382
2-[2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]ethoxy]acetamide
CID 106235526
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethylpentan-2-amine
CID 63842094
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206683
1-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43406346
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829177
2-ethoxy-6-[(3-methylsulfanylbutylamino)methyl]phenol
CID 115604282
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N-propylacetamide
CID 43406329

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine (CID 115604448) is N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine is COc1cccc(CNCCC(C)SC)c1OC(F)F.
What is the InChIKey of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is PXIAARXBGLJTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2S/c1-10(20-3)7-8-17-9-11-5-4-6-12(18-2)13(11)19-14(15)16/h4-6,10,14,17H,7-9H2,1-3H3.
What are the key properties of N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine?
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 305.39 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115604448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).