N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride

C18H19Cl3N2O2 — CID 163327985

IUPACN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
SMILESCOc1ccc(-c2ccc(CNCc3cccnc3)o2)cc1Cl.Cl.Cl
InChIInChI=1S/C18H17ClN2O2.2ClH/c1-22-18-6-4-14(9-16(18)19)17-7-5-15(23-17)12-21-11-13-3-2-8-20-10-13;;/h2-10,21H,11-12H2,1H3;2*1H
InChIKeyNXECGCNXNAAXRW-UHFFFAOYSA-N
MW401.72 g/mol
LogP5.14
Rot. Bonds6

About N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride (PubChem CID 163327985) has the molecular formula C18H19Cl3N2O2 and a molecular weight of 401.72 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
PubChem CID163327985
Molecular FormulaC18H19Cl3N2O2
Molecular Weight401.72 g/mol
Exact Mass400.05
IUPAC NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
SMILESCOc1ccc(-c2ccc(CNCc3cccnc3)o2)cc1Cl.Cl.Cl
InChIInChI=1S/C18H17ClN2O2.2ClH/c1-22-18-6-4-14(9-16(18)19)17-7-5-15(23-17)12-21-11-13-3-2-8-20-10-13;;/h2-10,21H,11-12H2,1H3;2*1H
InChIKeyNXECGCNXNAAXRW-UHFFFAOYSA-N
XLogP5.14
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-phenylethanamine
CID 4725324
1-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]-N-methylmethanamine
CID 4724470
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 2996307
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211375
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156415
2-[3-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]propylamino]ethanol
CID 17214309
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207432
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4724521
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]pentan-1-amine
CID 4724475
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17333054
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211376
2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-1-phenylethanol;hydrochloride
CID 17333046

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride (CID 163327985) is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride.
What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride is COc1ccc(-c2ccc(CNCc3cccnc3)o2)cc1Cl.Cl.Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
The InChIKey is NXECGCNXNAAXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2.2ClH/c1-22-18-6-4-14(9-16(18)19)17-7-5-15(23-17)12-21-11-13-3-2-8-20-10-13;;/h2-10,21H,11-12H2,1H3;2*1H.
What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride?
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride has a molecular weight of 401.72 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride is sourced from PubChem (CID 163327985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).