4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline

C17H23ClN2S — CID 114849487

IUPAC4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(C)NCc1cc(Cl)ccc1N(C)C(C)c1cccs1
InChIInChI=1S/C17H23ClN2S/c1-12(2)19-11-14-10-15(18)7-8-16(14)20(4)13(3)17-6-5-9-21-17/h5-10,12-13,19H,11H2,1-4H3
InChIKeyMYECONKLCHFATP-UHFFFAOYSA-N
MW322.91 g/mol
LogP5.10
Rot. Bonds6

About 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline

4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline (PubChem CID 114849487) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline
PubChem CID114849487
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC Name4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(C)NCc1cc(Cl)ccc1N(C)C(C)c1cccs1
InChIInChI=1S/C17H23ClN2S/c1-12(2)19-11-14-10-15(18)7-8-16(14)20(4)13(3)17-6-5-9-21-17/h5-10,12-13,19H,11H2,1-4H3
InChIKeyMYECONKLCHFATP-UHFFFAOYSA-N
XLogP5.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-methyl-4-(methylaminomethyl)-N-(1-thiophen-2-ylethyl)aniline
CID 81149666
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 115761561
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 107081657
N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 114851411
(1S)-N-[(2-bromo-5-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 81399052
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-[(propan-2-ylamino)methyl]aniline
CID 114851500
4-chloro-N-methyl-N-(3-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114850493
2-[(tert-butylamino)methyl]-N-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 63071477
N-methyl-5-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)pyrazin-2-amine
CID 107379415
N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 114847469
2-(2-aminopropyl)-4-chloro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 114861946
4-fluoro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 43527749

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline?
The IUPAC name of 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline (CID 114849487) is 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline?
The canonical SMILES for 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline is CC(C)NCc1cc(Cl)ccc1N(C)C(C)c1cccs1.
What is the InChIKey of 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline?
The InChIKey is MYECONKLCHFATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-12(2)19-11-14-10-15(18)7-8-16(14)20(4)13(3)17-6-5-9-21-17/h5-10,12-13,19H,11H2,1-4H3.
What are the key properties of 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline?
4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline has a molecular weight of 322.91 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(1-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 114849487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).