N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride

C16H27Cl3N2O2 — CID 17159542

IUPACN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
SMILESCCOc1c(CNCC2CCNCC2)cc(Cl)cc1OC.Cl.Cl
InChIInChI=1S/C16H25ClN2O2.2ClH/c1-3-21-16-13(8-14(17)9-15(16)20-2)11-19-10-12-4-6-18-7-5-12;;/h8-9,12,18-19H,3-7,10-11H2,1-2H3;2*1H
InChIKeyLFAQPKUPJDVHBX-UHFFFAOYSA-N
MW385.76 g/mol
LogP3.68
Rot. Bonds7

About N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride

N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride (PubChem CID 17159542) has the molecular formula C16H27Cl3N2O2 and a molecular weight of 385.76 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
PubChem CID17159542
Molecular FormulaC16H27Cl3N2O2
Molecular Weight385.76 g/mol
Exact Mass384.11
IUPAC NameN-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
SMILESCCOc1c(CNCC2CCNCC2)cc(Cl)cc1OC.Cl.Cl
InChIInChI=1S/C16H25ClN2O2.2ClH/c1-3-21-16-13(8-14(17)9-15(16)20-2)11-19-10-12-4-6-18-7-5-12;;/h8-9,12,18-19H,3-7,10-11H2,1-2H3;2*1H
InChIKeyLFAQPKUPJDVHBX-UHFFFAOYSA-N
XLogP3.68
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 171620321
N-[(4,5-dichloro-2-ethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;hydrochloride
CID 171620349
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208325
N-[[5-chloro-2-(cyclopropylmethoxymethoxy)-3-methoxyphenyl]methyl]ethanamine
CID 106929446
N-[(5-chloro-2-ethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 171620401
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 102536589
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]heptan-1-amine
CID 17157729
4-[(5-chloro-3-methoxy-2-methylphenyl)methyl]piperidine
CID 117387723
N-[[5-chloro-2-(2-methoxyethoxy)phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 171620403
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 66538332
N-[[4-chloro-2-(2-methoxyethoxy)phenyl]methyl]-1-piperidin-4-ylmethanamine;ethane
CID 171620367

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
The IUPAC name of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride (CID 17159542) is N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride.
What is the SMILES notation for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
The canonical SMILES for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride is CCOc1c(CNCC2CCNCC2)cc(Cl)cc1OC.Cl.Cl.
What is the InChIKey of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
The InChIKey is LFAQPKUPJDVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2.2ClH/c1-3-21-16-13(8-14(17)9-15(16)20-2)11-19-10-12-4-6-18-7-5-12;;/h8-9,12,18-19H,3-7,10-11H2,1-2H3;2*1H.
What are the key properties of N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride has a molecular weight of 385.76 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine;dihydrochloride is sourced from PubChem (CID 17159542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).