N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid

C17H28N2O5 — CID 2922383

IUPACN'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
SMILESCc1cc(OCCCNCCN)ccc1C(C)C.O=C(O)C(=O)O
InChIInChI=1S/C15H26N2O.C2H2O4/c1-12(2)15-6-5-14(11-13(15)3)18-10-4-8-17-9-7-16;3-1(4)2(5)6/h5-6,11-12,17H,4,7-10,16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyTUUYEEZFIVNPIE-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.59
Rot. Bonds8

About N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid

N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid (PubChem CID 2922383) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
PubChem CID2922383
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC NameN'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
SMILESCc1cc(OCCCNCCN)ccc1C(C)C.O=C(O)C(=O)O
InChIInChI=1S/C15H26N2O.C2H2O4/c1-12(2)15-6-5-14(11-13(15)3)18-10-4-8-17-9-7-16;3-1(4)2(5)6/h5-6,11-12,17H,4,7-10,16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyTUUYEEZFIVNPIE-UHFFFAOYSA-N
XLogP1.59
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]butan-1-amine;oxalic acid
CID 2924198
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
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
N-(2-aminoethyl)-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 119385381
2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
2-methyl-3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 43537580
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]ethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid (CID 2922383) is N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid is Cc1cc(OCCCNCCN)ccc1C(C)C.O=C(O)C(=O)O.
What is the InChIKey of N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid?
The InChIKey is TUUYEEZFIVNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O.C2H2O4/c1-12(2)15-6-5-14(11-13(15)3)18-10-4-8-17-9-7-16;3-1(4)2(5)6/h5-6,11-12,17H,4,7-10,16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid?
N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid has a molecular weight of 340.42 g/mol, XLogP of 1.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 2922383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).