N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine

C17H27NO2 — CID 4711987

IUPACN-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine
SMILESC=CCC(NC(C)(C)CC)c1cccc(OC)c1OC
InChIInChI=1S/C17H27NO2/c1-7-10-14(18-17(3,4)8-2)13-11-9-12-15(19-5)16(13)20-6/h7,9,11-12,14,18H,1,8,10H2,2-6H3
InChIKeyUAYXOANXQUIPDQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.10
Rot. Bonds8

About N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine

N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine (PubChem CID 4711987) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine
PubChem CID4711987
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine
SMILESC=CCC(NC(C)(C)CC)c1cccc(OC)c1OC
InChIInChI=1S/C17H27NO2/c1-7-10-14(18-17(3,4)8-2)13-11-9-12-15(19-5)16(13)20-6/h7,9,11-12,14,18H,1,8,10H2,2-6H3
InChIKeyUAYXOANXQUIPDQ-UHFFFAOYSA-N
XLogP4.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
CID 7061567
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 103523550
1-(2,3-dimethoxyphenyl)-N-ethyl-2-methoxyethanamine
CID 105165629
2-(2,3-dimethoxyphenyl)butanal
CID 24973232
N-[1-(2,3-dimethoxyphenyl)propyl]-2-methylpropan-1-amine
CID 133148533
1-(2,3-dimethoxyphenyl)-N-methylpentan-1-amine
CID 105125537
1-(2,3-dimethoxyphenyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 105163057
1-hex-5-en-3-yl-2-methoxybenzene
CID 83929060
(1S)-1-(2,3-dimethoxyphenyl)prop-2-en-1-amine
CID 171218765
(1R)-1-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 10802793
1-(2,3-dimethoxyphenyl)-N-propylpentan-1-amine
CID 105125511
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine?
The IUPAC name of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine (CID 4711987) is N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine is C=CCC(NC(C)(C)CC)c1cccc(OC)c1OC.
What is the InChIKey of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine?
The InChIKey is UAYXOANXQUIPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-7-10-14(18-17(3,4)8-2)13-11-9-12-15(19-5)16(13)20-6/h7,9,11-12,14,18H,1,8,10H2,2-6H3.
What are the key properties of N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine?
N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine is sourced from PubChem (CID 4711987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).