N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine

C15H18ClNS — CID 114631979

IUPACN-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine
SMILESCC1(C)C(Cl)CC1NCc1csc2ccccc12
InChIInChI=1S/C15H18ClNS/c1-15(2)13(16)7-14(15)17-8-10-9-18-12-6-4-3-5-11(10)12/h3-6,9,13-14,17H,7-8H2,1-2H3
InChIKeyMYIRVFMZMYHSCO-UHFFFAOYSA-N
MW279.84 g/mol
LogP4.40
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine

N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine (PubChem CID 114631979) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine
PubChem CID114631979
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine
SMILESCC1(C)C(Cl)CC1NCc1csc2ccccc12
InChIInChI=1S/C15H18ClNS/c1-15(2)13(16)7-14(15)17-8-10-9-18-12-6-4-3-5-11(10)12/h3-6,9,13-14,17H,7-8H2,1-2H3
InChIKeyMYIRVFMZMYHSCO-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2,2,6,6-tetramethylpiperidin-4-amine
CID 60705134
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
3-[(1-benzothiophen-3-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214140
N-(1-benzothiophen-3-ylmethyl)-3-methyloxolan-3-amine
CID 115768581
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
N-(1-benzothiophen-3-ylmethyl)-1-chloropropan-2-amine
CID 65025851
N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylcyclobutan-1-amine
CID 114631954
N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030020
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 62698294

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine (CID 114631979) is N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine is CC1(C)C(Cl)CC1NCc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine?
The InChIKey is MYIRVFMZMYHSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c1-15(2)13(16)7-14(15)17-8-10-9-18-12-6-4-3-5-11(10)12/h3-6,9,13-14,17H,7-8H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine?
N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine has a molecular weight of 279.84 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 114631979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).