N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine

C17H26N2S — CID 103605002

IUPACN-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1nc2ccccc2s1
InChIInChI=1S/C17H26N2S/c1-14(2)9-5-3-4-8-12-18-13-17-19-15-10-6-7-11-16(15)20-17/h6-7,10-11,14,18H,3-5,8-9,12-13H2,1-2H3
InChIKeyQYCQXEUZSJBPFF-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.99
Rot. Bonds9

About N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine (PubChem CID 103605002) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
PubChem CID103605002
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1nc2ccccc2s1
InChIInChI=1S/C17H26N2S/c1-14(2)9-5-3-4-8-12-18-13-17-19-15-10-6-7-11-16(15)20-17/h6-7,10-11,14,18H,3-5,8-9,12-13H2,1-2H3
InChIKeyQYCQXEUZSJBPFF-UHFFFAOYSA-N
XLogP4.99
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
CID 106122135
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 83961865
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
CID 106242705
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine (CID 103605002) is N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine is CC(C)CCCCCCNCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine?
The InChIKey is QYCQXEUZSJBPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-14(2)9-5-3-4-8-12-18-13-17-19-15-10-6-7-11-16(15)20-17/h6-7,10-11,14,18H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine has a molecular weight of 290.48 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine is sourced from PubChem (CID 103605002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).