N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine

C17H21BrN2S — CID 61333665

IUPACN-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1nc2c(s1)CCCC2)c1ccccc1Br
InChIInChI=1S/C17H21BrN2S/c1-11(2)19-16(12-7-3-4-8-13(12)18)17-20-14-9-5-6-10-15(14)21-17/h3-4,7-8,11,16,19H,5-6,9-10H2,1-2H3
InChIKeyYUEFMWKMKHKIDD-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.87
Rot. Bonds4

About N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine

N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine (PubChem CID 61333665) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
PubChem CID61333665
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC NameN-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1nc2c(s1)CCCC2)c1ccccc1Br
InChIInChI=1S/C17H21BrN2S/c1-11(2)19-16(12-7-3-4-8-13(12)18)17-20-14-9-5-6-10-15(14)21-17/h3-4,7-8,11,16,19H,5-6,9-10H2,1-2H3
InChIKeyYUEFMWKMKHKIDD-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine (CID 61333665) is N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine is CC(C)NC(c1nc2c(s1)CCCC2)c1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
The InChIKey is YUEFMWKMKHKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-11(2)19-16(12-7-3-4-8-13(12)18)17-20-14-9-5-6-10-15(14)21-17/h3-4,7-8,11,16,19H,5-6,9-10H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine?
N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine has a molecular weight of 365.34 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 61333665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).