3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline

C19H23NO3 — CID 59736864

IUPAC3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline
SMILESC/C=C/c1ccc(CNc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H23NO3/c1-5-6-14-7-9-15(10-8-14)13-20-16-11-17(21-2)19(23-4)18(12-16)22-3/h5-12,20H,13H2,1-4H3/b6-5+
InChIKeyPPOKCXQPDJKSTJ-AATRIKPKSA-N
MW313.40 g/mol
LogP4.36
Rot. Bonds7

About 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline

3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline (PubChem CID 59736864) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline
PubChem CID59736864
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline
SMILESC/C=C/c1ccc(CNc2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C19H23NO3/c1-5-6-14-7-9-15(10-8-14)13-20-16-11-17(21-2)19(23-4)18(12-16)22-3/h5-12,20H,13H2,1-4H3/b6-5+
InChIKeyPPOKCXQPDJKSTJ-AATRIKPKSA-N
XLogP4.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-3-hydroxyphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66893475
3,4,5-trimethoxy-N-(pyrimidin-5-ylmethyl)aniline
CID 62760612
3,5-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23880433
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
3,5-dichloro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 23766005
N-[(5-amino-2-methoxyphenyl)methyl]-3,4,5-trimethoxyaniline
CID 142222409
N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride
CID 17221805
(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
methyl N-[4-[[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]methyl]phenyl]carbamate
CID 55732069
ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline
CID 142222174
6-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 78851491
N-ethyl-2-methoxy-4-[(E)-prop-1-enyl]aniline
CID 162444147

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline (CID 59736864) is 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline is C/C=C/c1ccc(CNc2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline?
The InChIKey is PPOKCXQPDJKSTJ-AATRIKPKSA-N. The full InChI is InChI=1S/C19H23NO3/c1-5-6-14-7-9-15(10-8-14)13-20-16-11-17(21-2)19(23-4)18(12-16)22-3/h5-12,20H,13H2,1-4H3/b6-5+.
What are the key properties of 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline?
3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline has a molecular weight of 313.40 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline is sourced from PubChem (CID 59736864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).