N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride

C18H24Cl2N2O2 — CID 16682304

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.Cl
InChIInChI=1S/C18H23ClN2O2.ClH/c1-3-4-9-20-11-14-5-7-16(17(10-14)22-2)23-13-15-6-8-18(19)21-12-15;/h5-8,10,12,20H,3-4,9,11,13H2,1-2H3;1H
InChIKeyWIWKORDOJYOXTQ-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.63
Rot. Bonds9

About N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride (PubChem CID 16682304) has the molecular formula C18H24Cl2N2O2 and a molecular weight of 371.31 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
PubChem CID16682304
Molecular FormulaC18H24Cl2N2O2
Molecular Weight371.31 g/mol
Exact Mass370.12
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.Cl
InChIInChI=1S/C18H23ClN2O2.ClH/c1-3-4-9-20-11-14-5-7-16(17(10-14)22-2)23-13-15-6-8-18(19)21-12-15;/h5-8,10,12,20H,3-4,9,11,13H2,1-2H3;1H
InChIKeyWIWKORDOJYOXTQ-UHFFFAOYSA-N
XLogP4.63
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride (CID 16682304) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride is CCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The InChIKey is WIWKORDOJYOXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2.ClH/c1-3-4-9-20-11-14-5-7-16(17(10-14)22-2)23-13-15-6-8-18(19)21-12-15;/h5-8,10,12,20H,3-4,9,11,13H2,1-2H3;1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride has a molecular weight of 371.31 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 16682304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).