N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine

C17H22Cl2N2S — CID 91633877

IUPACN-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)Cc1csc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H22Cl2N2S/c1-3-4-5-8-21(2)11-14-12-22-17(20-14)10-13-6-7-15(18)16(19)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3
InChIKeyKVXMDLUNQMKYBU-UHFFFAOYSA-N
MW357.35 g/mol
LogP5.66
Rot. Bonds8

About N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine

N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine (PubChem CID 91633877) has the molecular formula C17H22Cl2N2S and a molecular weight of 357.35 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine
PubChem CID91633877
Molecular FormulaC17H22Cl2N2S
Molecular Weight357.35 g/mol
Exact Mass356.09
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)Cc1csc(Cc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H22Cl2N2S/c1-3-4-5-8-21(2)11-14-12-22-17(20-14)10-13-6-7-15(18)16(19)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3
InChIKeyKVXMDLUNQMKYBU-UHFFFAOYSA-N
XLogP5.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.35
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl-methylamino]ethanol
CID 110891359
4-(3-chloropropyl)-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 113369403
N-methyl-N-[[2-(propylaminomethyl)-1,3-thiazol-4-yl]methyl]pentan-1-amine
CID 62422802
4-[(4-chlorophenyl)methylsulfanylmethyl]-2-[(3,4-dichlorophenyl)methyl]-1,3-thiazole
CID 46083426
2-[4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78788127
2-[(3,4-dichlorophenyl)methyl]-4-[(4-methoxyphenyl)methylsulfanylmethyl]-1,3-thiazole
CID 46083357
2-amino-2-[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 113422961
4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 47959380
2-octyl-4-propyl-1,3-thiazole
CID 86124626
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 46083444
13-(3,4-dichlorophenyl)-N,N-dimethyltridecan-1-amine
CID 53446484
N'-[(3,4-dichlorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373737

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine?
The IUPAC name of N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine (CID 91633877) is N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine is CCCCCN(C)Cc1csc(Cc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine?
The InChIKey is KVXMDLUNQMKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2S/c1-3-4-5-8-21(2)11-14-12-22-17(20-14)10-13-6-7-15(18)16(19)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3.
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine?
N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine has a molecular weight of 357.35 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 91633877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).