N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride

C17H33Cl3N4O — CID 142768667

IUPACN'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride
SMILESCOc1cc(N2CCC(N(C)CCN(C)C)CC2)ccc1N.Cl.Cl.Cl
InChIInChI=1S/C17H30N4O.3ClH/c1-19(2)11-12-20(3)14-7-9-21(10-8-14)15-5-6-16(18)17(13-15)22-4;;;/h5-6,13-14H,7-12,18H2,1-4H3;3*1H
InChIKeyHEJIVRLNCQQTQT-UHFFFAOYSA-N
MW415.84 g/mol
LogP3.01
Rot. Bonds6

About N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride

N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride (PubChem CID 142768667) has the molecular formula C17H33Cl3N4O and a molecular weight of 415.84 g/mol. Its IUPAC name is N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride
PubChem CID142768667
Molecular FormulaC17H33Cl3N4O
Molecular Weight415.84 g/mol
Exact Mass414.17
IUPAC NameN'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride
SMILESCOc1cc(N2CCC(N(C)CCN(C)C)CC2)ccc1N.Cl.Cl.Cl
InChIInChI=1S/C17H30N4O.3ClH/c1-19(2)11-12-20(3)14-7-9-21(10-8-14)15-5-6-16(18)17(13-15)22-4;;;/h5-6,13-14H,7-12,18H2,1-4H3;3*1H
InChIKeyHEJIVRLNCQQTQT-UHFFFAOYSA-N
XLogP3.01
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;prop-1-ene
CID 145237121
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
4-(4-cyclohexylpiperazin-1-yl)-2-methoxyaniline
CID 58608385
1-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N-methylpiperidin-4-amine
CID 166656430
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;molecular hydrogen
CID 144787336
2-methoxy-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)aniline
CID 55231767
2-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 89069998
4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
CID 57416121

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride?
The IUPAC name of N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride (CID 142768667) is N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride.
What is the SMILES notation for N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride?
The canonical SMILES for N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride is COc1cc(N2CCC(N(C)CCN(C)C)CC2)ccc1N.Cl.Cl.Cl.
What is the InChIKey of N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride?
The InChIKey is HEJIVRLNCQQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.3ClH/c1-19(2)11-12-20(3)14-7-9-21(10-8-14)15-5-6-16(18)17(13-15)22-4;;;/h5-6,13-14H,7-12,18H2,1-4H3;3*1H.
What are the key properties of N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride?
N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride has a molecular weight of 415.84 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride is sourced from PubChem (CID 142768667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).