N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline

C17H22ClNS — CID 43693536

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
SMILESCC(C)c1ccc(NCc2ccc(Cl)s2)c(C(C)C)c1
InChIInChI=1S/C17H22ClNS/c1-11(2)13-5-7-16(15(9-13)12(3)4)19-10-14-6-8-17(18)20-14/h5-9,11-12,19H,10H2,1-4H3
InChIKeyFAUWTOUPAUOZKW-UHFFFAOYSA-N
MW307.89 g/mol
LogP6.26
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline

N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline (PubChem CID 43693536) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
PubChem CID43693536
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
SMILESCC(C)c1ccc(NCc2ccc(Cl)s2)c(C(C)C)c1
InChIInChI=1S/C17H22ClNS/c1-11(2)13-5-7-16(15(9-13)12(3)4)19-10-14-6-8-17(18)20-14/h5-9,11-12,19H,10H2,1-4H3
InChIKeyFAUWTOUPAUOZKW-UHFFFAOYSA-N
XLogP6.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline
CID 102832541
N-[(3-chlorophenyl)methyl]-2,4-di(propan-2-yl)aniline
CID 43693574
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-iodoaniline
CID 107632198
4-butan-2-yl-N-[(5-chlorothiophen-2-yl)methyl]aniline
CID 43230074
2-[[2,4-di(propan-2-yl)anilino]methyl]thiophen-3-amine
CID 66385138
2,4-di(propan-2-yl)-N-(pyrimidin-4-ylmethyl)aniline
CID 62759112
1-N-[(5-chlorothiophen-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676884
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493
methyl 2-[(5-chlorothiophen-2-yl)methylamino]-5-methylbenzoate
CID 43679139
3-[(5-chlorothiophen-2-yl)methylamino]-2,6-dimethylphenol
CID 43741643
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356848
N-[2-[(5-chlorothiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 43743995

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline (CID 43693536) is N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline is CC(C)c1ccc(NCc2ccc(Cl)s2)c(C(C)C)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
The InChIKey is FAUWTOUPAUOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-11(2)13-5-7-16(15(9-13)12(3)4)19-10-14-6-8-17(18)20-14/h5-9,11-12,19H,10H2,1-4H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline?
N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline has a molecular weight of 307.89 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2,4-di(propan-2-yl)aniline is sourced from PubChem (CID 43693536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).