N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid

C19H29NO6 — CID 171324459

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid
SMILESCOc1ccc(CCNC2CCCCC2C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-13-6-4-5-7-15(13)18-11-10-14-8-9-16(19-2)17(12-14)20-3;3-1(4)2(5)6/h8-9,12-13,15,18H,4-7,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUFXMUNYIKDRXPC-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.57
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid (PubChem CID 171324459) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid
PubChem CID171324459
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid
SMILESCOc1ccc(CCNC2CCCCC2C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO2.C2H2O4/c1-13-6-4-5-7-15(13)18-11-10-14-8-9-16(19-2)17(12-14)20-3;3-1(4)2(5)6/h8-9,12-13,15,18H,4-7,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUFXMUNYIKDRXPC-UHFFFAOYSA-N
XLogP2.57
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1S,2R)-2-methylcyclohexyl]oxamide
CID 40720382
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
4-[[(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]amino]butan-2-one
CID 67478147
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766228
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3226633
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 2846430
2-methyl-N-[2-(3-methylphenyl)ethyl]cyclohexan-1-amine
CID 55062515
(2R,4R,5S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,5-trimethylpiperidin-4-amine
CID 6544101

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid (CID 171324459) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid is COc1ccc(CCNC2CCCCC2C)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid?
The InChIKey is UFXMUNYIKDRXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C2H2O4/c1-13-6-4-5-7-15(13)18-11-10-14-8-9-16(19-2)17(12-14)20-3;3-1(4)2(5)6/h8-9,12-13,15,18H,4-7,10-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid has a molecular weight of 367.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid is sourced from PubChem (CID 171324459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).