4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline

C15H18ClNS — CID 43230074

IUPAC4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H18ClNS/c1-3-11(2)12-4-6-13(7-5-12)17-10-14-8-9-15(16)18-14/h4-9,11,17H,3,10H2,1-2H3
InChIKeyBBNFLAQLUFOSQN-UHFFFAOYSA-N
MW279.84 g/mol
LogP5.53
Rot. Bonds5

About 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline

4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline (PubChem CID 43230074) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline
PubChem CID43230074
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H18ClNS/c1-3-11(2)12-4-6-13(7-5-12)17-10-14-8-9-15(16)18-14/h4-9,11,17H,3,10H2,1-2H3
InChIKeyBBNFLAQLUFOSQN-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.84
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-butan-2-yl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868716
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
2-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674304
N-[(5-chlorothiophen-2-yl)methyl]-4-(2-methyl-1,3-oxazol-4-yl)aniline
CID 43704692
2-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43713887
N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
CID 43693536
4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487318
N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 63507930
N-[4-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]propanamide;hydrochloride
CID 47030478
4-N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 43679282
4-butan-2-yl-N-(pyrimidin-5-ylmethyl)aniline
CID 62759149
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356848

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline (CID 43230074) is 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline is CCC(C)c1ccc(NCc2ccc(Cl)s2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline?
The InChIKey is BBNFLAQLUFOSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c1-3-11(2)12-4-6-13(7-5-12)17-10-14-8-9-15(16)18-14/h4-9,11,17H,3,10H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline?
4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline has a molecular weight of 279.84 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43230074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).