3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine

C12H16Cl2N2 — CID 106125656

IUPAC3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine
SMILESClc1cnccc1NCC1CCC(Cl)CC1
InChIInChI=1S/C12H16Cl2N2/c13-10-3-1-9(2-4-10)7-16-12-5-6-15-8-11(12)14/h5-6,8-10H,1-4,7H2,(H,15,16)
InChIKeyRSSXCBPYUOTJBS-UHFFFAOYSA-N
MW259.18 g/mol
LogP3.94
Rot. Bonds3

About 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine

3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine (PubChem CID 106125656) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine
PubChem CID106125656
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Name3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine
SMILESClc1cnccc1NCC1CCC(Cl)CC1
InChIInChI=1S/C12H16Cl2N2/c13-10-3-1-9(2-4-10)7-16-12-5-6-15-8-11(12)14/h5-6,8-10H,1-4,7H2,(H,15,16)
InChIKeyRSSXCBPYUOTJBS-UHFFFAOYSA-N
XLogP3.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine?
The IUPAC name of 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine (CID 106125656) is 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine.
What is the SMILES notation for 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine?
The canonical SMILES for 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine is Clc1cnccc1NCC1CCC(Cl)CC1.
What is the InChIKey of 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine?
The InChIKey is RSSXCBPYUOTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2/c13-10-3-1-9(2-4-10)7-16-12-5-6-15-8-11(12)14/h5-6,8-10H,1-4,7H2,(H,15,16).
What are the key properties of 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine?
3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine has a molecular weight of 259.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chlorocyclohexyl)methyl]pyridin-4-amine is sourced from PubChem (CID 106125656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).