3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine

C12H18Cl2N2 — CID 106117270

IUPAC3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine
SMILESCCCC(CCCl)CNc1ccncc1Cl
InChIInChI=1S/C12H18Cl2N2/c1-2-3-10(4-6-13)8-16-12-5-7-15-9-11(12)14/h5,7,9-10H,2-4,6,8H2,1H3,(H,15,16)
InChIKeyNKLMCMRBRPWVPE-UHFFFAOYSA-N
MW261.20 g/mol
LogP4.19
Rot. Bonds7

About 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine

3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine (PubChem CID 106117270) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine
PubChem CID106117270
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine
SMILESCCCC(CCCl)CNc1ccncc1Cl
InChIInChI=1S/C12H18Cl2N2/c1-2-3-10(4-6-13)8-16-12-5-7-15-9-11(12)14/h5,7,9-10H,2-4,6,8H2,1H3,(H,15,16)
InChIKeyNKLMCMRBRPWVPE-UHFFFAOYSA-N
XLogP4.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 54.19
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-[2-(2-chloroethyl)pentyl]pyridin-4-amine?
The IUPAC name of 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine (CID 106117270) is 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine.
What is the SMILES notation for 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine?
The canonical SMILES for 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine is CCCC(CCCl)CNc1ccncc1Cl.
What is the InChIKey of 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine?
The InChIKey is NKLMCMRBRPWVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-2-3-10(4-6-13)8-16-12-5-7-15-9-11(12)14/h5,7,9-10H,2-4,6,8H2,1H3,(H,15,16).
What are the key properties of 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine?
3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine has a molecular weight of 261.20 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2-chloroethyl)pentyl]pyridin-4-amine is sourced from PubChem (CID 106117270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).