1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine

C12H19ClN2O — CID 103031848

IUPAC1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)c1ccncc1Cl
InChIInChI=1S/C12H19ClN2O/c1-12(2,16-3)6-4-11(14)9-5-7-15-8-10(9)13/h5,7-8,11H,4,6,14H2,1-3H3
InChIKeyPAQGQHJGHHXPPF-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.94
Rot. Bonds5

About 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine

1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine (PubChem CID 103031848) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine
PubChem CID103031848
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)c1ccncc1Cl
InChIInChI=1S/C12H19ClN2O/c1-12(2,16-3)6-4-11(14)9-5-7-15-8-10(9)13/h5,7-8,11H,4,6,14H2,1-3H3
InChIKeyPAQGQHJGHHXPPF-UHFFFAOYSA-N
XLogP2.94
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine (CID 103031848) is 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine is COC(C)(C)CCC(N)c1ccncc1Cl.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine?
The InChIKey is PAQGQHJGHHXPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-12(2,16-3)6-4-11(14)9-5-7-15-8-10(9)13/h5,7-8,11H,4,6,14H2,1-3H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine?
1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine has a molecular weight of 242.75 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-1-amine is sourced from PubChem (CID 103031848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).