3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine

C11H13Cl4N — CID 105350479

IUPAC3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine
SMILESCC(C)(CCN)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H13Cl4N/c1-11(2,3-4-16)8-6(12)5-7(13)9(14)10(8)15/h5H,3-4,16H2,1-2H3
InChIKeyMGELBNLRZFYHPI-UHFFFAOYSA-N
MW301.04 g/mol
LogP4.93
Rot. Bonds3

About 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine

3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine (PubChem CID 105350479) has the molecular formula C11H13Cl4N and a molecular weight of 301.04 g/mol. Its IUPAC name is 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine
PubChem CID105350479
Molecular FormulaC11H13Cl4N
Molecular Weight301.04 g/mol
Exact Mass298.98
IUPAC Name3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine
SMILESCC(C)(CCN)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H13Cl4N/c1-11(2,3-4-16)8-6(12)5-7(13)9(14)10(8)15/h5H,3-4,16H2,1-2H3
InChIKeyMGELBNLRZFYHPI-UHFFFAOYSA-N
XLogP4.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.04
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-ol
CID 105350487
3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutan-1-amine
CID 84639811
3-tert-butyl-1,2,4,5-tetrachlorobenzene
CID 59752465
3-methyl-N-propan-2-yl-3-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350468
3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350472
3-methyl-3-(2,5,7-trimethyl-1H-indol-3-yl)butan-1-amine
CID 84631671
3-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 116811364
(2R)-2-amino-2-(2,4,6-trichlorophenyl)propan-1-ol
CID 131218511
3-methyl-3-(2,4,5-trimethylphenyl)butan-1-amine
CID 80502709
5,5-difluoro-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
CID 105349667
1,2,3,4,5-pentachlorobenzene;sulfane
CID 20531825
3-N-(3-chloro-4-fluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134602

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine?
The IUPAC name of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine (CID 105350479) is 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine.
What is the SMILES notation for 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine?
The canonical SMILES for 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine is CC(C)(CCN)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine?
The InChIKey is MGELBNLRZFYHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl4N/c1-11(2,3-4-16)8-6(12)5-7(13)9(14)10(8)15/h5H,3-4,16H2,1-2H3.
What are the key properties of 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine?
3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine has a molecular weight of 301.04 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,3,4,6-tetrachlorophenyl)butan-1-amine is sourced from PubChem (CID 105350479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).