N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid

C20H27NO6 — CID 2961480

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid
SMILESCOc1ccccc1OCC#CCNC1CCCCC1C.O=C(O)C(=O)O
InChIInChI=1S/C18H25NO2.C2H2O4/c1-15-9-3-4-10-16(15)19-13-7-8-14-21-18-12-6-5-11-17(18)20-2;3-1(4)2(5)6/h5-6,11-12,15-16,19H,3-4,9-10,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJHBBKQXQUMCVOB-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.40
Rot. Bonds5

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid

N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid (PubChem CID 2961480) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid
PubChem CID2961480
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid
SMILESCOc1ccccc1OCC#CCNC1CCCCC1C.O=C(O)C(=O)O
InChIInChI=1S/C18H25NO2.C2H2O4/c1-15-9-3-4-10-16(15)19-13-7-8-14-21-18-12-6-5-11-17(18)20-2;3-1(4)2(5)6/h5-6,11-12,15-16,19H,3-4,9-10,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyJHBBKQXQUMCVOB-UHFFFAOYSA-N
XLogP2.40
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-(2-ethoxyphenoxy)-1-propanamine oxalate
CID 2934535
N-{2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl}-2-butanamine oxalate
CID 2935234
N-benzyl-4-(2-methoxy-4-methylphenoxy)-1-butanamine oxalate
CID 2935588
N-[4-(2,4-dimethylphenoxy)butyl]cyclohexanamine oxalate
CID 2944320
[3-(2-Methoxy-4-methylphenoxy)propyl]methylamine oxalate
CID 2949214
1-[4-(2-Methoxyphenoxy)-2-butyn-1-yl]-3-methylpiperidine oxalate
CID 2961349
N-[4-(4-chlorophenoxy)-2-butyn-1-yl]-2-methylcyclohexanamine oxalate
CID 2961435
1-({3-[2-(Benzyloxy)phenoxy]propyl}amino)-2-propanol ethanedioate (salt)
CID 2976856
1-({2-[2-(Benzyloxy)phenoxy]ethyl}amino)-2-propanol ethanedioate (salt)
CID 2977806
N-{3-[2-methoxy-4-(1-propen-1-yl)phenoxy]propyl}-2-butanamine oxalate
CID 5737363
CID 5738927
CID 5738927
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2361757

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid (CID 2961480) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid is COc1ccccc1OCC#CCNC1CCCCC1C.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
The InChIKey is JHBBKQXQUMCVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2.C2H2O4/c1-15-9-3-4-10-16(15)19-13-7-8-14-21-18-12-6-5-11-17(18)20-2;3-1(4)2(5)6/h5-6,11-12,15-16,19H,3-4,9-10,13-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid has a molecular weight of 377.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid is sourced from PubChem (CID 2961480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).