4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine

C13H18Cl3N — CID 79448044

IUPAC4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine
SMILESCC(C)CC(CCl)(CCl)Cc1ccncc1Cl
InChIInChI=1S/C13H18Cl3N/c1-10(2)5-13(8-14,9-15)6-11-3-4-17-7-12(11)16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyDQHPTRPLGZRYGO-UHFFFAOYSA-N
MW294.65 g/mol
LogP4.79
Rot. Bonds6

About 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine

4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine (PubChem CID 79448044) has the molecular formula C13H18Cl3N and a molecular weight of 294.65 g/mol. Its IUPAC name is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine
PubChem CID79448044
Molecular FormulaC13H18Cl3N
Molecular Weight294.65 g/mol
Exact Mass293.05
IUPAC Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine
SMILESCC(C)CC(CCl)(CCl)Cc1ccncc1Cl
InChIInChI=1S/C13H18Cl3N/c1-10(2)5-13(8-14,9-15)6-11-3-4-17-7-12(11)16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyDQHPTRPLGZRYGO-UHFFFAOYSA-N
XLogP4.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2-bis(bromomethyl)-4-methylpentyl]-3-chloropyridine
CID 79452865
4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine
CID 79448298
4-[2-(bromomethyl)-2,3-dimethylbutyl]-3-chloropyridine
CID 83152349
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
2-[(3-chloro-4-pyridinyl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566520
4-(tert-butylamino)-1-(3-chloro-4-pyridinyl)-2-methylbutan-2-ol
CID 66002261
4-[1-(3-chloro-4-pyridinyl)-2-hydroxypropan-2-yl]phenol
CID 83075337
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
CID 112655993

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine?
The IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine (CID 79448044) is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine.
What is the SMILES notation for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine?
The canonical SMILES for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine is CC(C)CC(CCl)(CCl)Cc1ccncc1Cl.
What is the InChIKey of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine?
The InChIKey is DQHPTRPLGZRYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3N/c1-10(2)5-13(8-14,9-15)6-11-3-4-17-7-12(11)16/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine?
4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine has a molecular weight of 294.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-3-chloropyridine is sourced from PubChem (CID 79448044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).