1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid

C18H23NO5 — CID 17382599

IUPAC1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
SMILESCC(C)(C)c1ccc(CNCc2ccco2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H21NO.C2H2O4/c1-16(2,3)14-8-6-13(7-9-14)11-17-12-15-5-4-10-18-15;3-1(4)2(5)6/h4-10,17H,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDWVXLSKEKWAMIN-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.02
Rot. Bonds4

About 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid

1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid (PubChem CID 17382599) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
PubChem CID17382599
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
SMILESCC(C)(C)c1ccc(CNCc2ccco2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H21NO.C2H2O4/c1-16(2,3)14-8-6-13(7-9-14)11-17-12-15-5-4-10-18-15;3-1(4)2(5)6/h4-10,17H,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDWVXLSKEKWAMIN-UHFFFAOYSA-N
XLogP3.02
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
CID 171155021
1-(4-tert-butylphenyl)-4-(furan-2-yl)butan-2-one
CID 105089444
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1300203
2-(4-fluorophenyl)-N-(furan-2-ylmethyl)ethanamine;oxalic acid
CID 91969457
5-[(furan-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235151
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine;oxalic acid
CID 126477756
2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid
CID 39424492
4-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 110297954
N-benzyl-2-(furan-2-ylmethylamino)acetamide
CID 43084380
N-(furan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]methanamine
CID 16775123
(2R)-2-(4-tert-butylphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 973402
1-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]urea
CID 17399631

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid (CID 17382599) is 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid is CC(C)(C)c1ccc(CNCc2ccco2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid?
The InChIKey is DWVXLSKEKWAMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO.C2H2O4/c1-16(2,3)14-8-6-13(7-9-14)11-17-12-15-5-4-10-18-15;3-1(4)2(5)6/h4-10,17H,11-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid?
1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid has a molecular weight of 333.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid is sourced from PubChem (CID 17382599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).