N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride

C18H25Cl3N2O2 — CID 17055928

IUPACN-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2cccnc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C18H23ClN2O2.2ClH/c1-3-4-7-20-12-15-9-16(19)18(17(10-15)22-2)23-13-14-6-5-8-21-11-14;;/h5-6,8-11,20H,3-4,7,12-13H2,1-2H3;2*1H
InChIKeyDHYQRRYHGRFAKN-UHFFFAOYSA-N
MW407.77 g/mol
LogP5.06
Rot. Bonds9

About N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride

N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride (PubChem CID 17055928) has the molecular formula C18H25Cl3N2O2 and a molecular weight of 407.77 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
PubChem CID17055928
Molecular FormulaC18H25Cl3N2O2
Molecular Weight407.77 g/mol
Exact Mass406.10
IUPAC NameN-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2cccnc2)c(OC)c1.Cl.Cl
InChIInChI=1S/C18H23ClN2O2.2ClH/c1-3-4-7-20-12-15-9-16(19)18(17(10-15)22-2)23-13-14-6-5-8-21-11-14;;/h5-6,8-11,20H,3-4,7,12-13H2,1-2H3;2*1H
InChIKeyDHYQRRYHGRFAKN-UHFFFAOYSA-N
XLogP5.06
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.77
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156579
1-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-2-ol;dihydrochloride
CID 17055939
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 6473186
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]prop-2-en-1-amine
CID 6501945
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997010
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 6471617

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride?
The IUPAC name of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride (CID 17055928) is N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride is CCCCNCc1cc(Cl)c(OCc2cccnc2)c(OC)c1.Cl.Cl.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride?
The InChIKey is DHYQRRYHGRFAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2.2ClH/c1-3-4-7-20-12-15-9-16(19)18(17(10-15)22-2)23-13-14-6-5-8-21-11-14;;/h5-6,8-11,20H,3-4,7,12-13H2,1-2H3;2*1H.
What are the key properties of N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride?
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride has a molecular weight of 407.77 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride is sourced from PubChem (CID 17055928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).