N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride

C18H21ClN2O3 — CID 17221805

IUPACN-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride
SMILESCOc1cc(NCc2ccc3[nH]ccc3c2)cc(OC)c1OC.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-21-16-9-14(10-17(22-2)18(16)23-3)20-11-12-4-5-15-13(8-12)6-7-19-15;/h4-10,19-20H,11H2,1-3H3;1H
InChIKeyHHQQKZLMJPMWSA-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.23
Rot. Bonds6

About N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride

N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride (PubChem CID 17221805) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride.

Molecular Properties

Compound NameN-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride
PubChem CID17221805
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC NameN-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride
SMILESCOc1cc(NCc2ccc3[nH]ccc3c2)cc(OC)c1OC.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-21-16-9-14(10-17(22-2)18(16)23-3)20-11-12-4-5-15-13(8-12)6-7-19-15;/h4-10,19-20H,11H2,1-3H3;1H
InChIKeyHHQQKZLMJPMWSA-UHFFFAOYSA-N
XLogP4.23
TPSA55.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.23
H-Bond Donors ≤ 52
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

3-chloro-N-(1H-indol-5-ylmethyl)-4-methoxyaniline
CID 102909165
5-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole
CID 66726497
N-(1H-indol-5-ylmethyl)-3,5-dimethylaniline;hydrochloride
CID 17221817
5-bromo-N-(1H-indol-5-ylmethyl)-2-methoxyaniline
CID 102910483
4-fluoro-N-(1H-indol-5-ylmethyl)-3-methylaniline
CID 102910801
N-(1H-indol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine;hydrochloride
CID 17221715
N-[(4-methylphenyl)methyl]-1H-indol-5-amine
CID 28662234
N-[(4-ethylphenyl)methyl]-1H-indol-5-amine
CID 28546654
N-[(2,4-dimethoxyphenyl)methyl]-1H-indol-5-amine
CID 28662205
4-chloro-3-fluoro-N-(1H-indol-5-ylmethyl)aniline;hydrochloride
CID 17221843
N-(1H-indol-5-ylmethyl)-1-(3-methoxyphenyl)methanamine
CID 17221716
3,4,5-trimethoxy-N-[[4-[(E)-prop-1-enyl]phenyl]methyl]aniline
CID 59736864

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride?
The IUPAC name of N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride (CID 17221805) is N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride.
What is the SMILES notation for N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride?
The canonical SMILES for N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride is COc1cc(NCc2ccc3[nH]ccc3c2)cc(OC)c1OC.Cl.
What is the InChIKey of N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride?
The InChIKey is HHQQKZLMJPMWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.ClH/c1-21-16-9-14(10-17(22-2)18(16)23-3)20-11-12-4-5-15-13(8-12)6-7-19-15;/h4-10,19-20H,11H2,1-3H3;1H.
What are the key properties of N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride?
N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-ylmethyl)-3,4,5-trimethoxyaniline;hydrochloride is sourced from PubChem (CID 17221805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).