(4-tert-butylphenyl)methanamine;oxalic acid

C13H19NO4 — CID 146079454

IUPAC(4-tert-butylphenyl)methanamine;oxalic acid
SMILESCC(C)(C)c1ccc(CN)cc1.O=C(O)C(=O)O
InChIInChI=1S/C11H17N.C2H2O4/c1-11(2,3)10-6-4-9(8-12)5-7-10;3-1(4)2(5)6/h4-7H,8,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPDUYTNSISZSTGX-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.60
Rot. Bonds1

About (4-tert-butylphenyl)methanamine;oxalic acid

(4-tert-butylphenyl)methanamine;oxalic acid (PubChem CID 146079454) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4-tert-butylphenyl)methanamine;oxalic acid.

Molecular Properties

Compound Name(4-tert-butylphenyl)methanamine;oxalic acid
PubChem CID146079454
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(4-tert-butylphenyl)methanamine;oxalic acid
SMILESCC(C)(C)c1ccc(CN)cc1.O=C(O)C(=O)O
InChIInChI=1S/C11H17N.C2H2O4/c1-11(2,3)10-6-4-9(8-12)5-7-10;3-1(4)2(5)6/h4-7H,8,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPDUYTNSISZSTGX-UHFFFAOYSA-N
XLogP1.60
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)phenyl]-2-fluoropropanoic acid
CID 138583978
(2S)-2-amino-2-[4-(aminomethyl)phenyl]propan-1-ol
CID 130627760
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
CID 142893315
1-(aminomethyl)-4-[1-carboxy-1-(sulfinatoamino)ethyl]benzene
CID 174773408
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
2-amino-3-(4-tert-butylphenyl)propan-1-ol;carbamic acid
CID 174822105
(4-ethylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 70207197
4-(4-tert-butylphenyl)butanamide
CID 20619639
(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 61160949
2,2-dimethylpropane;phenylmethanamine
CID 158787980
[4-[4-(aminomethyl)phenyl]-2-methylbutan-2-yl]carbamic acid
CID 174694781

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methanamine;oxalic acid?
The IUPAC name of (4-tert-butylphenyl)methanamine;oxalic acid (CID 146079454) is (4-tert-butylphenyl)methanamine;oxalic acid.
What is the SMILES notation for (4-tert-butylphenyl)methanamine;oxalic acid?
The canonical SMILES for (4-tert-butylphenyl)methanamine;oxalic acid is CC(C)(C)c1ccc(CN)cc1.O=C(O)C(=O)O.
What is the InChIKey of (4-tert-butylphenyl)methanamine;oxalic acid?
The InChIKey is PDUYTNSISZSTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C2H2O4/c1-11(2,3)10-6-4-9(8-12)5-7-10;3-1(4)2(5)6/h4-7H,8,12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of (4-tert-butylphenyl)methanamine;oxalic acid?
(4-tert-butylphenyl)methanamine;oxalic acid has a molecular weight of 253.30 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methanamine;oxalic acid is sourced from PubChem (CID 146079454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).