3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline

C12H15ClN2 — CID 171834729

IUPAC3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
SMILESCN1CC=C(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H15ClN2/c1-15-6-4-9(5-7-15)11-3-2-10(14)8-12(11)13/h2-4,8H,5-7,14H2,1H3
InChIKeyWQXWXULYUQDTRT-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.64
Rot. Bonds1

About 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline

3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline (PubChem CID 171834729) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
PubChem CID171834729
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline
SMILESCN1CC=C(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H15ClN2/c1-15-6-4-9(5-7-15)11-3-2-10(14)8-12(11)13/h2-4,8H,5-7,14H2,1H3
InChIKeyWQXWXULYUQDTRT-UHFFFAOYSA-N
XLogP2.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
The IUPAC name of 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline (CID 171834729) is 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline.
What is the SMILES notation for 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
The canonical SMILES for 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline is CN1CC=C(c2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
The InChIKey is WQXWXULYUQDTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-15-6-4-9(5-7-15)11-3-2-10(14)8-12(11)13/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline?
3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline has a molecular weight of 222.72 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)aniline is sourced from PubChem (CID 171834729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).