3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline

C13H12Cl2N2 — CID 40545562

IUPAC3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline
SMILESC[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccncc1
InChIInChI=1S/C13H12Cl2N2/c1-9(10-2-4-16-5-3-10)17-13-7-11(14)6-12(15)8-13/h2-9,17H,1H3/t9-/m0/s1
InChIKeyLWNFVBOGQISNQB-VIFPVBQESA-N
MW267.16 g/mol
LogP4.56
Rot. Bonds3

About 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline

3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline (PubChem CID 40545562) has the molecular formula C13H12Cl2N2 and a molecular weight of 267.16 g/mol. Its IUPAC name is 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline
PubChem CID40545562
Molecular FormulaC13H12Cl2N2
Molecular Weight267.16 g/mol
Exact Mass266.04
IUPAC Name3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline
SMILESC[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccncc1
InChIInChI=1S/C13H12Cl2N2/c1-9(10-2-4-16-5-3-10)17-13-7-11(14)6-12(15)8-13/h2-9,17H,1H3/t9-/m0/s1
InChIKeyLWNFVBOGQISNQB-VIFPVBQESA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(1R)-1-pyridin-4-ylethyl]aniline
CID 40545594
2,6-dichloro-4-(1-pyridin-4-ylethylamino)phenol
CID 107678914
2,4,6-trichloro-N-(1-pyridin-4-ylethyl)aniline
CID 43126484
3,5-dichloro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43081131
3,5-dichloro-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43106074
2,4-dichloro-N-(1-pyridin-4-ylethyl)aniline
CID 43192035
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406292
2,4,5-trichloro-N-(1-pyridin-4-ylethyl)aniline
CID 43096623
3,5-dichloro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 43395999
3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
4-fluoro-N-(1-pyridin-4-ylethyl)-3-(trifluoromethyl)aniline
CID 61227454
5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 80723413

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline?
The IUPAC name of 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline (CID 40545562) is 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline is C[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccncc1.
What is the InChIKey of 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline?
The InChIKey is LWNFVBOGQISNQB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12Cl2N2/c1-9(10-2-4-16-5-3-10)17-13-7-11(14)6-12(15)8-13/h2-9,17H,1H3/t9-/m0/s1.
What are the key properties of 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline?
3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline has a molecular weight of 267.16 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(1S)-1-pyridin-4-ylethyl]aniline is sourced from PubChem (CID 40545562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).