4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline

C16H19ClN2S — CID 63368575

IUPAC4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
SMILESC[C@@H](N)c1ccc(N(Cc2ccsc2)C2CC2)c(Cl)c1
InChIInChI=1S/C16H19ClN2S/c1-11(18)13-2-5-16(15(17)8-13)19(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10-11,14H,3-4,9,18H2,1H3/t11-/m1/s1
InChIKeyZIPJVUGIBYIHOD-LLVKDONJSA-N
MW306.86 g/mol
LogP4.59
Rot. Bonds5

About 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline

4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 63368575) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID63368575
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
SMILESC[C@@H](N)c1ccc(N(Cc2ccsc2)C2CC2)c(Cl)c1
InChIInChI=1S/C16H19ClN2S/c1-11(18)13-2-5-16(15(17)8-13)19(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10-11,14H,3-4,9,18H2,1H3/t11-/m1/s1
InChIKeyZIPJVUGIBYIHOD-LLVKDONJSA-N
XLogP4.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-propylaniline
CID 78935924
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81147081
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
CID 61434878
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
2-[4-(1-aminoethyl)-2-chloro-N-cyclohexylanilino]ethanol
CID 62911690
2-[4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopentylanilino]ethanol
CID 63368770
4-[(1R)-1-aminoethyl]-2-bromo-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 78934602
4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 63368274
1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
5-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944740
4-(1-aminoethyl)-2-chloro-N-(cyclopropylmethyl)-N-propan-2-ylaniline
CID 62912720

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline (CID 63368575) is 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline is C[C@@H](N)c1ccc(N(Cc2ccsc2)C2CC2)c(Cl)c1.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is ZIPJVUGIBYIHOD-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-11(18)13-2-5-16(15(17)8-13)19(14-3-4-14)9-12-6-7-20-10-12/h2,5-8,10-11,14H,3-4,9,18H2,1H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline?
4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 306.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 63368575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).