N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride

C12H17Cl4N — CID 14820786

IUPACN-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride
SMILESCC(C)(C)NCC(Cl)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C12H16Cl3N.ClH/c1-12(2,3)16-7-11(15)8-4-5-9(13)10(14)6-8;/h4-6,11,16H,7H2,1-3H3;1H
InChIKeyWRGBGPBNQIMAGZ-UHFFFAOYSA-N
MW317.09 g/mol
LogP5.08
Rot. Bonds3

About N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride

N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride (PubChem CID 14820786) has the molecular formula C12H17Cl4N and a molecular weight of 317.09 g/mol. Its IUPAC name is N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride
PubChem CID14820786
Molecular FormulaC12H17Cl4N
Molecular Weight317.09 g/mol
Exact Mass315.01
IUPAC NameN-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride
SMILESCC(C)(C)NCC(Cl)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C12H16Cl3N.ClH/c1-12(2,3)16-7-11(15)8-4-5-9(13)10(14)6-8;/h4-6,11,16H,7H2,1-3H3;1H
InChIKeyWRGBGPBNQIMAGZ-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.09
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylbutan-2-amine
CID 19063936
4-chloro-4-(3,4-dichlorophenyl)butan-1-ol
CID 82366996
N-tert-butyl-2-chloro-2-(3,4-dichlorophenyl)acetamide
CID 55047578
N-tert-butyl-3-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-amine
CID 81016189
1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene
CID 159143973
3-[1-(3,4-dichlorophenyl)ethylamino]-3-methylbutan-1-ol
CID 115920580
1-(3,4-dichlorophenyl)-N,2,2-trimethylpropane-1,3-diamine
CID 116949072
1-(3,4-dichlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 116947987
N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 43147148
N-[2-(2-chloro-5-fluorophenyl)-2-fluoroethyl]-2-methylpropan-2-amine
CID 107446807
2-(3,4-dichlorophenyl)-N-methylbutan-1-amine
CID 23202154
1,2-dichloro-4-(1-chloro-2-ethylbutyl)benzene
CID 63436363

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride?
The IUPAC name of N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride (CID 14820786) is N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride?
The canonical SMILES for N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride is CC(C)(C)NCC(Cl)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride?
The InChIKey is WRGBGPBNQIMAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N.ClH/c1-12(2,3)16-7-11(15)8-4-5-9(13)10(14)6-8;/h4-6,11,16H,7H2,1-3H3;1H.
What are the key properties of N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride?
N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride has a molecular weight of 317.09 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 14820786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).