(2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine

C12H13ClN2OS — CID 58684577

IUPAC(2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine
SMILESC/C(CN)=N\OCc1csc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClN2OS/c1-8(5-14)15-16-6-9-7-17-12-3-2-10(13)4-11(9)12/h2-4,7H,5-6,14H2,1H3/b15-8+
InChIKeyJFBHRDZJZDEMGZ-OVCLIPMQSA-N
MW268.77 g/mol
LogP3.41
Rot. Bonds4

About (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine

(2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine (PubChem CID 58684577) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine.

Molecular Properties

Compound Name(2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine
PubChem CID58684577
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name(2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine
SMILESC/C(CN)=N\OCc1csc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClN2OS/c1-8(5-14)15-16-6-9-7-17-12-3-2-10(13)4-11(9)12/h2-4,7H,5-6,14H2,1H3/b15-8+
InChIKeyJFBHRDZJZDEMGZ-OVCLIPMQSA-N
XLogP3.41
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
3-butyl-5-chloro-1-benzothiophene
CID 67585304
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
3-[(4-chlorophenoxy)methyl]-1-benzothiophen-5-ol
CID 117174755
CID 25212690
CID 25212690
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
CID 117185073
(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
[3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid
CID 90365008

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine?
The IUPAC name of (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine (CID 58684577) is (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine.
What is the SMILES notation for (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine?
The canonical SMILES for (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine is C/C(CN)=N\OCc1csc2ccc(Cl)cc12.
What is the InChIKey of (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine?
The InChIKey is JFBHRDZJZDEMGZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8(5-14)15-16-6-9-7-17-12-3-2-10(13)4-11(9)12/h2-4,7H,5-6,14H2,1H3/b15-8+.
What are the key properties of (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine?
(2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine has a molecular weight of 268.77 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine is sourced from PubChem (CID 58684577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).