3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride

C9H18Cl3N3O — CID 23346960

IUPAC3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride
SMILESCOc1c(CN)cc(N)cc1CN.Cl.Cl.Cl
InChIInChI=1S/C9H15N3O.3ClH/c1-13-9-6(4-10)2-8(12)3-7(9)5-11;;;/h2-3H,4-5,10-12H2,1H3;3*1H
InChIKeyCVTOERDZZZWRIG-UHFFFAOYSA-N
MW290.62 g/mol
LogP1.46
Rot. Bonds3

About 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride

3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride (PubChem CID 23346960) has the molecular formula C9H18Cl3N3O and a molecular weight of 290.62 g/mol. Its IUPAC name is 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride.

Molecular Properties

Compound Name3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride
PubChem CID23346960
Molecular FormulaC9H18Cl3N3O
Molecular Weight290.62 g/mol
Exact Mass289.05
IUPAC Name3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride
SMILESCOc1c(CN)cc(N)cc1CN.Cl.Cl.Cl
InChIInChI=1S/C9H15N3O.3ClH/c1-13-9-6(4-10)2-8(12)3-7(9)5-11;;;/h2-3H,4-5,10-12H2,1H3;3*1H
InChIKeyCVTOERDZZZWRIG-UHFFFAOYSA-N
XLogP1.46
TPSA87.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.62
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis(aminomethyl)-2,4-dimethoxyaniline
CID 23346962
3-(aminomethyl)-5-bromo-4-methoxybenzaldehyde
CID 91902685
4-methoxy-5-(methoxymethyl)benzene-1,3-diamine
CID 67440862
3,4,5-tris(aminomethyl)aniline
CID 88992453
3-(aminomethyl)-4,5-dimethoxyphenol
CID 117279442
(3,4,5-trimethoxy-2-methylphenyl)methanamine
CID 174928616
(3-bromo-2-methoxyphenyl)methanamine;hydrochloride
CID 71755622
[2-(difluoromethyl)-6-iodo-3-methoxy-4-pyridinyl]methanamine
CID 130085534
3-(aminomethyl)-5-iodo-2-methoxybenzonitrile
CID 171018808
[2-iodo-3-methoxy-6-(trifluoromethoxy)-4-pyridinyl]methanamine
CID 118807180
(5-chloro-2,3-difluoro-4-methoxyphenyl)methanamine
CID 84675684
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride
CID 47002651

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride?
The IUPAC name of 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride (CID 23346960) is 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride.
What is the SMILES notation for 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride?
The canonical SMILES for 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride is COc1c(CN)cc(N)cc1CN.Cl.Cl.Cl.
What is the InChIKey of 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride?
The InChIKey is CVTOERDZZZWRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.3ClH/c1-13-9-6(4-10)2-8(12)3-7(9)5-11;;;/h2-3H,4-5,10-12H2,1H3;3*1H.
What are the key properties of 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride?
3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride has a molecular weight of 290.62 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(aminomethyl)-4-methoxyaniline;trihydrochloride is sourced from PubChem (CID 23346960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).