1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine

C11H16Cl2N2 — CID 87331091

IUPAC1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine
SMILESCCC(N)(CCCl)Cc1ccc(Cl)nc1
InChIInChI=1S/C11H16Cl2N2/c1-2-11(14,5-6-12)7-9-3-4-10(13)15-8-9/h3-4,8H,2,5-7,14H2,1H3
InChIKeyXAYACBMVLYGWLK-UHFFFAOYSA-N
MW247.17 g/mol
LogP3.01
Rot. Bonds5

About 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine

1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine (PubChem CID 87331091) has the molecular formula C11H16Cl2N2 and a molecular weight of 247.17 g/mol. Its IUPAC name is 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine
PubChem CID87331091
Molecular FormulaC11H16Cl2N2
Molecular Weight247.17 g/mol
Exact Mass246.07
IUPAC Name1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine
SMILESCCC(N)(CCCl)Cc1ccc(Cl)nc1
InChIInChI=1S/C11H16Cl2N2/c1-2-11(14,5-6-12)7-9-3-4-10(13)15-8-9/h3-4,8H,2,5-7,14H2,1H3
InChIKeyXAYACBMVLYGWLK-UHFFFAOYSA-N
XLogP3.01
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-(6-chloro-3-pyridinyl)-2-(4-methoxyphenyl)butan-2-amine
CID 87802772
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
2-[(6-chloro-3-pyridinyl)methyl]-2-phenylbutanoic acid
CID 83065311
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
5-(tert-butylsulfonylmethyl)-2-chloropyridine
CID 158112279
2-chloro-5-(iodomethyl)pyridine
CID 11149463
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
2-chloro-5-[(2S)-2-methylbutyl]pyridine
CID 56840075
[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine?
The IUPAC name of 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine (CID 87331091) is 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine?
The canonical SMILES for 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine is CCC(N)(CCCl)Cc1ccc(Cl)nc1.
What is the InChIKey of 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine?
The InChIKey is XAYACBMVLYGWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N2/c1-2-11(14,5-6-12)7-9-3-4-10(13)15-8-9/h3-4,8H,2,5-7,14H2,1H3.
What are the key properties of 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine?
1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine has a molecular weight of 247.17 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(6-chloro-3-pyridinyl)methyl]pentan-3-amine is sourced from PubChem (CID 87331091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).