N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline

C18H21NO2 — CID 7061567

IUPACN-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
SMILESC=CC[C@@H](Nc1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3/t16-/m1/s1
InChIKeyDTRMJXFQFKQCHY-MRXNPFEDSA-N
MW283.37 g/mol
LogP4.43
Rot. Bonds7

About N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline

N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline (PubChem CID 7061567) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
PubChem CID7061567
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
SMILESC=CC[C@@H](Nc1ccccc1)c1cccc(OC)c1OC
InChIInChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3/t16-/m1/s1
InChIKeyDTRMJXFQFKQCHY-MRXNPFEDSA-N
XLogP4.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.43
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-[1-(2,3-dimethoxyphenyl)but-3-enyl]-2-methylbutan-2-amine
CID 4711987
(1R)-1-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 10802793
N-(4-chlorophenyl)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 65384896
(1S,2R)-1,2-bis(2-methoxyphenyl)-N,N'-diphenylethane-1,2-diamine
CID 12543528
1-(2,3-dimethoxyphenyl)-N-methyl-3-phenylpropan-1-amine
CID 105094223
1-hex-5-en-3-yl-2-methoxybenzene
CID 83929060
(1S)-1-(2,3-dimethoxyphenyl)prop-2-en-1-amine
CID 171218765
4-methoxy-N-[1-[2-(3-phenylmethoxyprop-1-ynyl)phenyl]but-3-enyl]aniline
CID 16723381
1-anilino-1-(2-methoxyphenyl)hexan-3-one
CID 141367830
1-(2,3-dimethoxyphenyl)-N-ethyl-2-methoxyethanamine
CID 105165629
(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
CID 101268335
1-(2,3-dimethoxyphenyl)-N-propylpentan-1-amine
CID 105125511

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
The IUPAC name of N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline (CID 7061567) is N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline.
What is the SMILES notation for N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
The canonical SMILES for N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline is C=CC[C@@H](Nc1ccccc1)c1cccc(OC)c1OC.
What is the InChIKey of N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
The InChIKey is DTRMJXFQFKQCHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-9-16(19-14-10-6-5-7-11-14)15-12-8-13-17(20-2)18(15)21-3/h4-8,10-13,16,19H,1,9H2,2-3H3/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline?
N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline has a molecular weight of 283.37 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline is sourced from PubChem (CID 7061567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).