N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid

C19H31NO5 — CID 2924198

IUPACN-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
SMILESCCCCNCCCOc1ccc(C(C)C)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H29NO.C2H2O4/c1-5-6-10-18-11-7-12-19-16-8-9-17(14(2)3)15(4)13-16;3-1(4)2(5)6/h8-9,13-14,18H,5-7,10-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVDRPBJWGCXMSKZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.43
Rot. Bonds9

About N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid

N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid (PubChem CID 2924198) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
PubChem CID2924198
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC NameN-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
SMILESCCCCNCCCOc1ccc(C(C)C)c(C)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H29NO.C2H2O4/c1-5-6-10-18-11-7-12-19-16-8-9-17(14(2)3)15(4)13-16;3-1(4)2(5)6/h8-9,13-14,18H,5-7,10-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVDRPBJWGCXMSKZ-UHFFFAOYSA-N
XLogP3.43
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.43
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'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
CID 2922383
N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]hexan-1-amine
CID 60661709
5-(3-methyl-4-propan-2-ylphenoxy)-N-propylpentan-1-amine
CID 63498576
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
butyl-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]azanium
CID 2581324
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 2182357
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid
CID 60987347

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid (CID 2924198) is N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid is CCCCNCCCOc1ccc(C(C)C)c(C)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid?
The InChIKey is VDRPBJWGCXMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO.C2H2O4/c1-5-6-10-18-11-7-12-19-16-8-9-17(14(2)3)15(4)13-16;3-1(4)2(5)6/h8-9,13-14,18H,5-7,10-12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid?
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid has a molecular weight of 353.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 2924198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).