N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline

C18H18ClNS — CID 63433971

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
SMILESCCCc1ccccc1NCc1sc2ccccc2c1Cl
InChIInChI=1S/C18H18ClNS/c1-2-7-13-8-3-5-10-15(13)20-12-17-18(19)14-9-4-6-11-16(14)21-17/h3-6,8-11,20H,2,7,12H2,1H3
InChIKeyRMHDABWLUYBGAF-UHFFFAOYSA-N
MW315.87 g/mol
LogP6.12
Rot. Bonds5

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline (PubChem CID 63433971) has the molecular formula C18H18ClNS and a molecular weight of 315.87 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
PubChem CID63433971
Molecular FormulaC18H18ClNS
Molecular Weight315.87 g/mol
Exact Mass315.08
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline
SMILESCCCc1ccccc1NCc1sc2ccccc2c1Cl
InChIInChI=1S/C18H18ClNS/c1-2-7-13-8-3-5-10-15(13)20-12-17-18(19)14-9-4-6-11-16(14)21-17/h3-6,8-11,20H,2,7,12H2,1H3
InChIKeyRMHDABWLUYBGAF-UHFFFAOYSA-N
XLogP6.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.87
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methoxy-2-methylaniline
CID 63476356
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 60702970
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-propylaniline
CID 102832325
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]-N-propylpropanamide
CID 60664128
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]phenol
CID 54895686
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-methylpentan-2-amine
CID 63453706
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-methylpyridin-3-amine
CID 107584829
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3-fluoro-4-methylaniline
CID 60702678
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline (CID 63433971) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline is CCCc1ccccc1NCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline?
The InChIKey is RMHDABWLUYBGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNS/c1-2-7-13-8-3-5-10-15(13)20-12-17-18(19)14-9-4-6-11-16(14)21-17/h3-6,8-11,20H,2,7,12H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline has a molecular weight of 315.87 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-propylaniline is sourced from PubChem (CID 63433971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).