N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid

C19H31NO5 — CID 2865538

IUPACN-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid
SMILESCc1cc(C)c(C)c(OCCCCNC(C)(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H29NO.C2H2O4/c1-13-11-14(2)15(3)16(12-13)19-10-8-7-9-18-17(4,5)6;3-1(4)2(5)6/h11-12,18H,7-10H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyDINHQSRIVYZLSS-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.31
Rot. Bonds6

About N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid

N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2865538) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid
PubChem CID2865538
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC NameN-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid
SMILESCc1cc(C)c(C)c(OCCCCNC(C)(C)C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H29NO.C2H2O4/c1-13-11-14(2)15(3)16(12-13)19-10-8-7-9-18-17(4,5)6;3-1(4)2(5)6/h11-12,18H,7-10H2,1-6H3;(H,3,4)(H,5,6)
InChIKeyDINHQSRIVYZLSS-UHFFFAOYSA-N
XLogP3.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
CID 63497364
N-[2-[2-(2,5-dimethylphenoxy)ethoxy]ethyl]-2-methylpropan-2-amine;oxalic acid
CID 2869640
N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine
CID 2250755
3,5-dimethyl-1-[3-(2,3,5-trimethylphenoxy)propyl]piperidine;oxalic acid
CID 2934212
N-tert-butyl-5-(2-methoxy-4-methylphenoxy)pentan-1-amine
CID 62450478
N-(1-amino-2-methylpropan-2-yl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119522177
3-(2,3,5-trimethylphenoxy)propanehydrazide
CID 63575558
N-(3-aminopropyl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119405735
6-(2,3,5-trimethylphenoxy)hexane-1-thiol
CID 2304768
N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 29016141
2-(methylamino)-4-(2,3,5-trimethylphenoxy)butanamide
CID 55143007
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid (CID 2865538) is N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid is Cc1cc(C)c(C)c(OCCCCNC(C)(C)C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is DINHQSRIVYZLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO.C2H2O4/c1-13-11-14(2)15(3)16(12-13)19-10-8-7-9-18-17(4,5)6;3-1(4)2(5)6/h11-12,18H,7-10H2,1-6H3;(H,3,4)(H,5,6).
What are the key properties of N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid?
N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 353.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2865538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).