N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine

C17H22N2OS — CID 62921983

IUPACN-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine
SMILESCOc1ccc2c(c1)CCc1sc(CNCC(C)C)nc1-2
InChIInChI=1S/C17H22N2OS/c1-11(2)9-18-10-16-19-17-14-6-5-13(20-3)8-12(14)4-7-15(17)21-16/h5-6,8,11,18H,4,7,9-10H2,1-3H3
InChIKeyVFQBPJWPITXLFY-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.66
Rot. Bonds5

About N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine

N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 62921983) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID62921983
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC NameN-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine
SMILESCOc1ccc2c(c1)CCc1sc(CNCC(C)C)nc1-2
InChIInChI=1S/C17H22N2OS/c1-11(2)9-18-10-16-19-17-14-6-5-13(20-3)8-12(14)4-7-15(17)21-16/h5-6,8,11,18H,4,7,9-10H2,1-3H3
InChIKeyVFQBPJWPITXLFY-UHFFFAOYSA-N
XLogP3.66
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)-2-methylpropan-1-amine
CID 62921628
1-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-2-amine
CID 62652486
2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile
CID 24693523
2-hydroxy-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propanamide
CID 50939132
cobalt(2+);7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
CID 71595556
1-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)propan-1-amine
CID 61336437
1-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)cyclobutan-1-amine
CID 62942885
N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide
CID 6409661
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)decanamide
CID 2727896
N-[[5-(2-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 102885665
4-chloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 4103019
2,4-dichloro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-methylbenzenesulfonamide
CID 10161374

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine (CID 62921983) is N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine is COc1ccc2c(c1)CCc1sc(CNCC(C)C)nc1-2.
What is the InChIKey of N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is VFQBPJWPITXLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11(2)9-18-10-16-19-17-14-6-5-13(20-3)8-12(14)4-7-15(17)21-16/h5-6,8,11,18H,4,7,9-10H2,1-3H3.
What are the key properties of N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine?
N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 302.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).