N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid

C20H33NO5 — CID 2934388

IUPACN-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid
SMILESCCC(C)NCCCCOc1cc(C(C)C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C18H31NO.C2H2O4/c1-6-16(5)19-11-7-8-12-20-18-13-17(14(2)3)10-9-15(18)4;3-1(4)2(5)6/h9-10,13-14,16,19H,6-8,11-12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyPBGRYFCTTITHQD-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.82
Rot. Bonds9

About N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid

N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid (PubChem CID 2934388) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid
PubChem CID2934388
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC NameN-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid
SMILESCCC(C)NCCCCOc1cc(C(C)C)ccc1C.O=C(O)C(=O)O
InChIInChI=1S/C18H31NO.C2H2O4/c1-6-16(5)19-11-7-8-12-20-18-13-17(14(2)3)10-9-15(18)4;3-1(4)2(5)6/h9-10,13-14,16,19H,6-8,11-12H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyPBGRYFCTTITHQD-UHFFFAOYSA-N
XLogP3.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.82
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-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
CID 2935414
5-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylpentan-1-amine
CID 63497734
2-hexoxy-1-methyl-4-propan-2-ylbenzene
CID 81004927
N-[2-[2-(2-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine;oxalic acid
CID 2922848
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
N-methyl-3-(2-methyl-5-propan-2-ylphenoxy)propan-1-amine
CID 61036143
2-(2-methoxyethoxy)-1-methyl-4-propan-2-ylbenzene
CID 112722468
N-[(2S)-butan-2-yl]-4-(4-tert-butyl-2-methylphenoxy)butan-1-amine
CID 2181390
2-(methylamino)-4-(2-methyl-5-propan-2-ylphenoxy)butanamide
CID 55145298
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)ethanamine
CID 61035897
2-(ethylamino)-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-ol
CID 64810580

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid?
The IUPAC name of N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid (CID 2934388) is N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid.
What is the SMILES notation for N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid?
The canonical SMILES for N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid is CCC(C)NCCCCOc1cc(C(C)C)ccc1C.O=C(O)C(=O)O.
What is the InChIKey of N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid?
The InChIKey is PBGRYFCTTITHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO.C2H2O4/c1-6-16(5)19-11-7-8-12-20-18-13-17(14(2)3)10-9-15(18)4;3-1(4)2(5)6/h9-10,13-14,16,19H,6-8,11-12H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid?
N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid has a molecular weight of 367.49 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(2-methyl-5-propan-2-ylphenoxy)butan-1-amine;oxalic acid is sourced from PubChem (CID 2934388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).