N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine

C17H24N2S — CID 104631797

IUPACN-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine
SMILESCC(C)CC(CNC1CC1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H24N2S/c1-12(2)9-13(11-18-14-7-8-14)10-17-19-15-5-3-4-6-16(15)20-17/h3-6,12-14,18H,7-11H2,1-2H3
InChIKeyICRJRLQHBKGHFS-UHFFFAOYSA-N
MW288.46 g/mol
LogP4.25
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine

N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine (PubChem CID 104631797) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine
PubChem CID104631797
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC NameN-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine
SMILESCC(C)CC(CNC1CC1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H24N2S/c1-12(2)9-13(11-18-14-7-8-14)10-17-19-15-5-3-4-6-16(15)20-17/h3-6,12-14,18H,7-11H2,1-2H3
InChIKeyICRJRLQHBKGHFS-UHFFFAOYSA-N
XLogP4.25
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-2-methylpropyl]cyclopropanamine
CID 104631791
2-[2-(bromomethyl)-4-methylpentyl]-1,3-benzothiazole
CID 104632450
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
CID 79825698
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 83961865
N-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501242
N-[4-methyl-2-(2-methylpropyl)pentyl]cyclopropanamine
CID 62530308
2-(2-chloro-2-cyclopropylethyl)-1,3-benzothiazole
CID 63352973

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine (CID 104631797) is N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine is CC(C)CC(CNC1CC1)Cc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine?
The InChIKey is ICRJRLQHBKGHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2S/c1-12(2)9-13(11-18-14-7-8-14)10-17-19-15-5-3-4-6-16(15)20-17/h3-6,12-14,18H,7-11H2,1-2H3.
What are the key properties of N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine?
N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine has a molecular weight of 288.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylmethyl)-4-methylpentyl]cyclopropanamine is sourced from PubChem (CID 104631797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).