N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine

C12H19ClN2O — CID 115715554

IUPACN-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NC(C)c1cccnc1Cl
InChIInChI=1S/C12H19ClN2O/c1-9(6-8-16-3)15-10(2)11-5-4-7-14-12(11)13/h4-5,7,9-10,15H,6,8H2,1-3H3
InChIKeyMKFRKWLCUKEUCH-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.81
Rot. Bonds6

About N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine

N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine (PubChem CID 115715554) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine
PubChem CID115715554
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine
SMILESCOCCC(C)NC(C)c1cccnc1Cl
InChIInChI=1S/C12H19ClN2O/c1-9(6-8-16-3)15-10(2)11-5-4-7-14-12(11)13/h4-5,7,9-10,15H,6,8H2,1-3H3
InChIKeyMKFRKWLCUKEUCH-UHFFFAOYSA-N
XLogP2.81
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine (CID 115715554) is N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine is COCCC(C)NC(C)c1cccnc1Cl.
What is the InChIKey of N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine?
The InChIKey is MKFRKWLCUKEUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-9(6-8-16-3)15-10(2)11-5-4-7-14-12(11)13/h4-5,7,9-10,15H,6,8H2,1-3H3.
What are the key properties of N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine?
N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine has a molecular weight of 242.75 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-3-pyridinyl)ethyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 115715554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).