6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine

C18H18Cl2N2O2S — CID 135244191

IUPAC6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine
SMILESCCCc1cc2c(NSC)noc2cc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-4-11-7-14-17(24-21-18(14)22-25-2)8-12(11)10-23-13-5-6-15(19)16(20)9-13/h5-9H,3-4,10H2,1-2H3,(H,21,22)
InChIKeyYVCIFXOLUXPLIT-UHFFFAOYSA-N
MW397.33 g/mol
LogP6.36
Rot. Bonds7

About 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine

6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine (PubChem CID 135244191) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine
PubChem CID135244191
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine
SMILESCCCc1cc2c(NSC)noc2cc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O2S/c1-3-4-11-7-14-17(24-21-18(14)22-25-2)8-12(11)10-23-13-5-6-15(19)16(20)9-13/h5-9H,3-4,10H2,1-2H3,(H,21,22)
InChIKeyYVCIFXOLUXPLIT-UHFFFAOYSA-N
XLogP6.36
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine
CID 135244201
N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide
CID 86268155
N-[5-chloro-6-[(4-chloro-3-fluorophenoxy)methyl]-1,2-benzoxazol-3-yl]methanesulfonamide;2-methoxy-2-methylpentane
CID 144708666
N-[5-chloro-6-[[3-chloro-4-(trifluoromethoxy)phenoxy]methyl]-1,2-benzoxazol-3-yl]methanesulfinamide
CID 135244243
tert-butyl N-[6-[(3,4-dichlorophenoxy)methyl]-5-methyl-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90428302
2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine
CID 115464941
N-[[2-[(3,4-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 63497555
1,2-dichloro-4-[(2-ethylphenyl)methoxy]benzene
CID 70995719
5-[(3,4-dichlorophenoxy)methyl]-N-ethyl-1,3-thiazol-2-amine
CID 79774030
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
1-[3-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-N-methylmethanamine
CID 62485941
3-[(3,4-dichlorophenoxy)methyl]-1,2-oxazol-5-amine
CID 82089694

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine (CID 135244191) is 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine is CCCc1cc2c(NSC)noc2cc1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine?
The InChIKey is YVCIFXOLUXPLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-3-4-11-7-14-17(24-21-18(14)22-25-2)8-12(11)10-23-13-5-6-15(19)16(20)9-13/h5-9H,3-4,10H2,1-2H3,(H,21,22).
What are the key properties of 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine?
6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine has a molecular weight of 397.33 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenoxy)methyl]-N-methylsulfanyl-5-propyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 135244191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).