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

C20H28Cl2N2O2 — CID 17293943

IUPACN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.Cl
InChIInChI=1S/C20H27ClN2O2.ClH/c1-3-4-5-6-11-22-13-16-7-9-18(19(12-16)24-2)25-15-17-8-10-20(21)23-14-17;/h7-10,12,14,22H,3-6,11,13,15H2,1-2H3;1H
InChIKeyDCFZHNFWTBAGMM-UHFFFAOYSA-N
MW399.36 g/mol
LogP5.41
Rot. Bonds11

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

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride (PubChem CID 17293943) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
PubChem CID17293943
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.Cl
InChIInChI=1S/C20H27ClN2O2.ClH/c1-3-4-5-6-11-22-13-16-7-9-18(19(12-16)24-2)25-15-17-8-10-20(21)23-14-17;/h7-10,12,14,22H,3-6,11,13,15H2,1-2H3;1H
InChIKeyDCFZHNFWTBAGMM-UHFFFAOYSA-N
XLogP5.41
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.36
LogP ≤ 55.41
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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Related Compounds

N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4719927
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17293956
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331190
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 11948806

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride (CID 17293943) is N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride is CCCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1.Cl.
What is the InChIKey of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The InChIKey is DCFZHNFWTBAGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.ClH/c1-3-4-5-6-11-22-13-16-7-9-18(19(12-16)24-2)25-15-17-8-10-20(21)23-14-17;/h7-10,12,14,22H,3-6,11,13,15H2,1-2H3;1H.
What are the key properties of N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride?
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride has a molecular weight of 399.36 g/mol, XLogP of 5.41, 11 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]hexan-1-amine;hydrochloride is sourced from PubChem (CID 17293943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).