1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine

C14H17ClN2S — CID 114757501

IUPAC1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine
SMILESClCCC1(CNCc2nc3ccccc3s2)CC1
InChIInChI=1S/C14H17ClN2S/c15-8-7-14(5-6-14)10-16-9-13-17-11-3-1-2-4-12(11)18-13/h1-4,16H,5-10H2
InChIKeyVKLMUDGAUVTYHI-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.80
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine

1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine (PubChem CID 114757501) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine
PubChem CID114757501
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine
SMILESClCCC1(CNCc2nc3ccccc3s2)CC1
InChIInChI=1S/C14H17ClN2S/c15-8-7-14(5-6-14)10-16-9-13-17-11-3-1-2-4-12(11)18-13/h1-4,16H,5-10H2
InChIKeyVKLMUDGAUVTYHI-UHFFFAOYSA-N
XLogP3.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 114099950
1-[(1,3-benzothiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 65111068
[1-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
N-[[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 104631845
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-thiazol-2-yl)methanamine
CID 61283669
N-(1,3-benzothiazol-2-ylmethyl)-2-iodoaniline
CID 60678883
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dichloroaniline
CID 60671399
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine (CID 114757501) is 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine is ClCCC1(CNCc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine?
The InChIKey is VKLMUDGAUVTYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c15-8-7-14(5-6-14)10-16-9-13-17-11-3-1-2-4-12(11)18-13/h1-4,16H,5-10H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine?
1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine has a molecular weight of 280.82 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[[1-(2-chloroethyl)cyclopropyl]methyl]methanamine is sourced from PubChem (CID 114757501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).