N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine

C14H20Cl3N — CID 105350340

IUPACN-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine
SMILESCC(C)CNCCCCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H20Cl3N/c1-10(2)9-18-6-4-3-5-12-13(16)7-11(15)8-14(12)17/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyBENPQRUCAOFRMS-UHFFFAOYSA-N
MW308.68 g/mol
LogP5.22
Rot. Bonds7

About N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine

N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine (PubChem CID 105350340) has the molecular formula C14H20Cl3N and a molecular weight of 308.68 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine
PubChem CID105350340
Molecular FormulaC14H20Cl3N
Molecular Weight308.68 g/mol
Exact Mass307.07
IUPAC NameN-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine
SMILESCC(C)CNCCCCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H20Cl3N/c1-10(2)9-18-6-4-3-5-12-13(16)7-11(15)8-14(12)17/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyBENPQRUCAOFRMS-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.68
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine
CID 105350446
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
6-(2,5-dichlorothiophen-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 65306195
N-[3-(2,5-dichlorophenyl)propyl]-2-methylpropan-1-amine
CID 64504930
4-(2-chloro-4-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303527
4-(4-fluoro-3,5-dimethylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303435
4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077833
4-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002
6-(3,5-dimethylthiophen-2-yl)-N-(2-methylpropyl)hexan-1-amine
CID 81158945
N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine
CID 65305317
N-[3-(2-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 62531246

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine (CID 105350340) is N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine is CC(C)CNCCCCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine?
The InChIKey is BENPQRUCAOFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3N/c1-10(2)9-18-6-4-3-5-12-13(16)7-11(15)8-14(12)17/h7-8,10,18H,3-6,9H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine?
N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine has a molecular weight of 308.68 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine is sourced from PubChem (CID 105350340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).