1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride

C13H21Cl3N2O — CID 71314895

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])(CCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H20Cl2N2O.ClH/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9;/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3;1H/i1D3,2D3,8D;
InChIKeyHEVWUZFPJCXIOO-CZHLNGJYSA-N
MW334.73 g/mol
LogP3.67
Rot. Bonds8

About 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride

1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride (PubChem CID 71314895) has the molecular formula C13H21Cl3N2O and a molecular weight of 334.73 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride
PubChem CID71314895
Molecular FormulaC13H21Cl3N2O
Molecular Weight334.73 g/mol
Exact Mass333.12
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])(CCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H20Cl2N2O.ClH/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9;/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3;1H/i1D3,2D3,8D;
InChIKeyHEVWUZFPJCXIOO-CZHLNGJYSA-N
XLogP3.67
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.73
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid
CID 23352580
5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid
CID 67712743
1-(4-amino-3,5-dichlorophenyl)-2-[6-[2-(2-methyl-1,3-thiazol-4-yl)ethoxy]hexylamino]ethanol
CID 19876753
2-[2-[7-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]heptyl]phenyl]acetic acid
CID 23352639
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzyloctanoic acid;oxalic acid
CID 67712689
6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid
CID 67788892
1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(furan-2-yl)propoxy]hexylamino]ethanol
CID 19996127
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(2-phenylethyl)octanoic acid;(Z)-but-2-enedioic acid
CID 67712800
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-naphthalen-1-yloctanoic acid
CID 57266153
2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
CID 82315757
1-(4-amino-3,5-dichlorophenyl)-2-[6-[3-(6-amino-2-pyridinyl)propoxy]hexylamino]ethanol
CID 19854817
2-[4-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]hexoxy]butyl]pyridin-3-ol
CID 14210576

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride (CID 71314895) is 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride is Cl.[2H]C([2H])([2H])C([2H])(CCNCC(O)c1cc(Cl)c(N)c(Cl)c1)C([2H])([2H])[2H].
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride?
The InChIKey is HEVWUZFPJCXIOO-CZHLNGJYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O.ClH/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9;/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3;1H/i1D3,2D3,8D;.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride?
1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride has a molecular weight of 334.73 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-[[3,4,4,4-tetradeuterio-3-(trideuteriomethyl)butyl]amino]ethanol;hydrochloride is sourced from PubChem (CID 71314895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).