N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine

C14H15ClN2O2S — CID 61335976

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1cc(Cl)c2c(c1)OCO2)c1nccs1
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)17-12(14-16-3-4-20-14)9-5-10(15)13-11(6-9)18-7-19-13/h3-6,8,12,17H,7H2,1-2H3
InChIKeyQQWQTSQPTTWEIC-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.61
Rot. Bonds4

About N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine (PubChem CID 61335976) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
PubChem CID61335976
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1cc(Cl)c2c(c1)OCO2)c1nccs1
InChIInChI=1S/C14H15ClN2O2S/c1-8(2)17-12(14-16-3-4-20-14)9-5-10(15)13-11(6-9)18-7-19-13/h3-6,8,12,17H,7H2,1-2H3
InChIKeyQQWQTSQPTTWEIC-UHFFFAOYSA-N
XLogP3.61
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine with MolForge

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335781
(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332839
N-[(3,5-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61334805
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1,3-thiazol-2-yl)methanamine
CID 61332442
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 64993019
(4-tert-butyl-1,3-thiazol-2-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanamine
CID 61330890
(1S)-1-(3,4-dichlorophenyl)-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 96563349
N-[1-(1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 46785150
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
CID 65381952

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine (CID 61335976) is N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine is CC(C)NC(c1cc(Cl)c2c(c1)OCO2)c1nccs1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
The InChIKey is QQWQTSQPTTWEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-8(2)17-12(14-16-3-4-20-14)9-5-10(15)13-11(6-9)18-7-19-13/h3-6,8,12,17H,7H2,1-2H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine has a molecular weight of 310.81 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)-(1,3-thiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 61335976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).