N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine

C13H17ClN2S — CID 106122135

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
SMILESCC(Cl)CCCNCc1nc2ccccc2s1
InChIInChI=1S/C13H17ClN2S/c1-10(14)5-4-8-15-9-13-16-11-6-2-3-7-12(11)17-13/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyAPKPIAQKIZFCCB-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.79
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine (PubChem CID 106122135) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
PubChem CID106122135
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine
SMILESCC(Cl)CCCNCc1nc2ccccc2s1
InChIInChI=1S/C13H17ClN2S/c1-10(14)5-4-8-15-9-13-16-11-6-2-3-7-12(11)17-13/h2-3,6-7,10,15H,4-5,8-9H2,1H3
InChIKeyAPKPIAQKIZFCCB-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
CID 106242705
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
1-N-(1,3-benzothiazol-2-ylmethyl)-4-methylpentane-1,2-diamine
CID 83961865
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
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine (CID 106122135) is N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine is CC(Cl)CCCNCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine?
The InChIKey is APKPIAQKIZFCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-10(14)5-4-8-15-9-13-16-11-6-2-3-7-12(11)17-13/h2-3,6-7,10,15H,4-5,8-9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-4-chloropentan-1-amine has a molecular weight of 268.81 g/mol, XLogP of 3.79, 6 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)-4-chloropentan-1-amine is sourced from PubChem (CID 106122135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).