5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline

C18H29NO3 — CID 143388468

IUPAC5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline
SMILESCC/C(C)=C/C(C)(C)c1c(C)c(N)c(OC)c(OC)c1OC
InChIInChI=1S/C18H29NO3/c1-9-11(2)10-18(4,5)13-12(3)14(19)16(21-7)17(22-8)15(13)20-6/h10H,9,19H2,1-8H3/b11-10+
InChIKeyZBMMLAGKGRKTNJ-ZHACJKMWSA-N
MW307.43 g/mol
LogP4.24
Rot. Bonds6

About 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline

5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline (PubChem CID 143388468) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline.

Molecular Properties

Compound Name5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline
PubChem CID143388468
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline
SMILESCC/C(C)=C/C(C)(C)c1c(C)c(N)c(OC)c(OC)c1OC
InChIInChI=1S/C18H29NO3/c1-9-11(2)10-18(4,5)13-12(3)14(19)16(21-7)17(22-8)15(13)20-6/h10H,9,19H2,1-8H3/b11-10+
InChIKeyZBMMLAGKGRKTNJ-ZHACJKMWSA-N
XLogP4.24
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(Z)-2-(3-amino-4-methoxyphenyl)ethenyl]-2,3,4-trimethoxyaniline
CID 16090839
2-Methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-amine
CID 9884409
2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine
CID 69669073
2,3,4-trimethoxy-6-[(Z)-2-(4-methoxyphenyl)ethenyl]aniline
CID 16090835
2-methoxy-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-1-amine;hydrochloride
CID 90665366
2,4,5-Trimethoxy-3-methylaniline
CID 23250125
6-Amino-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-ol
CID 168269151
Rhodoquinonol-9
CID 134160348
Triglycidyl p-aminophenol ether
CID 88703132
6-[(Z)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline
CID 175227262
6-[(E)-2-[4-(1,1-difluoroethyl)phenyl]ethenyl]-2,3,4-trimethoxyaniline
CID 175227264
2-amino-3-methoxy-6-methyl-5-[(E)-3-methylhex-2-enyl]benzene-1,4-diol
CID 57345913

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline?
The IUPAC name of 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline (CID 143388468) is 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline.
What is the SMILES notation for 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline?
The canonical SMILES for 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline is CC/C(C)=C/C(C)(C)c1c(C)c(N)c(OC)c(OC)c1OC.
What is the InChIKey of 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline?
The InChIKey is ZBMMLAGKGRKTNJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H29NO3/c1-9-11(2)10-18(4,5)13-12(3)14(19)16(21-7)17(22-8)15(13)20-6/h10H,9,19H2,1-8H3/b11-10+.
What are the key properties of 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline?
5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline has a molecular weight of 307.43 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline is sourced from PubChem (CID 143388468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).