N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine

C21H22ClNO — CID 146342276

IUPACN-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCc2ccc(C3=CC=C(Cl)CC=C3)o2)cc1
InChIInChI=1S/C21H22ClNO/c1-15-6-8-17(9-7-15)16(2)23-14-20-12-13-21(24-20)18-4-3-5-19(22)11-10-18/h3-4,6-13,16,23H,5,14H2,1-2H3
InChIKeyOTRQXIKEBJCGFZ-UHFFFAOYSA-N
MW339.87 g/mol
LogP5.90
Rot. Bonds5

About N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine

N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 146342276) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine
PubChem CID146342276
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC NameN-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc(C(C)NCc2ccc(C3=CC=C(Cl)CC=C3)o2)cc1
InChIInChI=1S/C21H22ClNO/c1-15-6-8-17(9-7-15)16(2)23-14-20-12-13-21(24-20)18-4-3-5-19(22)11-10-18/h3-4,6-13,16,23H,5,14H2,1-2H3
InChIKeyOTRQXIKEBJCGFZ-UHFFFAOYSA-N
XLogP5.90
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-iodofuran-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 54863117
2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid
CID 129197059
1-(4-methylphenyl)-N-[(5-nitrofuran-2-yl)methyl]ethanamine
CID 54863069
(2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid
CID 139301284
(1S)-N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622609
2-chloro-N-[(2R)-1-[(1-ethylpiperidin-4-yl)amino]propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 139323596
(1R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622797
N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301235
2-chloro-N-[1-(4-cyanophenyl)-2-hydroxyethyl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 146342073
2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301061
(1S)-N-[(5-chlorofuran-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 93317247
6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide
CID 129197075

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine (CID 146342276) is N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine is Cc1ccc(C(C)NCc2ccc(C3=CC=C(Cl)CC=C3)o2)cc1.
What is the InChIKey of N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is OTRQXIKEBJCGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO/c1-15-6-8-17(9-7-15)16(2)23-14-20-12-13-21(24-20)18-4-3-5-19(22)11-10-18/h3-4,6-13,16,23H,5,14H2,1-2H3.
What are the key properties of N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine?
N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 339.87 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorocyclohepta-1,3,6-trien-1-yl)furan-2-yl]methyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 146342276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).