3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine

C14H20Cl3N — CID 105350472

IUPAC3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine
SMILESCCCNCCC(C)(C)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H20Cl3N/c1-4-6-18-7-5-14(2,3)13-11(16)8-10(15)9-12(13)17/h8-9,18H,4-7H2,1-3H3
InChIKeyOTFLPMADNPKIGH-UHFFFAOYSA-N
MW308.68 g/mol
LogP5.31
Rot. Bonds6

About 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine

3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine (PubChem CID 105350472) has the molecular formula C14H20Cl3N and a molecular weight of 308.68 g/mol. Its IUPAC name is 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine
PubChem CID105350472
Molecular FormulaC14H20Cl3N
Molecular Weight308.68 g/mol
Exact Mass307.07
IUPAC Name3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine
SMILESCCCNCCC(C)(C)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H20Cl3N/c1-4-6-18-7-5-14(2,3)13-11(16)8-10(15)9-12(13)17/h8-9,18H,4-7H2,1-3H3
InChIKeyOTFLPMADNPKIGH-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.68
LogP ≤ 55.31
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

3-methyl-N-propan-2-yl-3-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350468
3,3-dimethyl-N-propyl-5-(2,4,6-trichlorophenyl)pentan-1-amine
CID 105350355
3-methyl-3-(2,3,4,5,6-pentamethylphenyl)-N-propylbutan-1-amine
CID 79830467
3-(4-chloro-2-fluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023002
3-(2,6-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023147
3-(2,5-dichlorothiophen-3-yl)-3-methyl-N-propylbutan-1-amine
CID 79830855
3-(4-chloro-1-methylpyrazol-5-yl)-3-methyl-N-propylbutan-1-amine
CID 114667026
3-(3,5-difluorophenyl)-3-methyl-N-propylbutan-1-amine
CID 81023408
(2R)-2-amino-2-(2,4,6-trichlorophenyl)propan-1-ol
CID 131218511
3-methyl-N-propyl-3-quinolin-3-ylbutan-1-amine
CID 81023267
3-methyl-N-propyl-3-(1H-pyrrol-3-yl)butan-1-amine
CID 79829614
N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350036

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine?
The IUPAC name of 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine (CID 105350472) is 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine is CCCNCCC(C)(C)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine?
The InChIKey is OTFLPMADNPKIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3N/c1-4-6-18-7-5-14(2,3)13-11(16)8-10(15)9-12(13)17/h8-9,18H,4-7H2,1-3H3.
What are the key properties of 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine?
3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine has a molecular weight of 308.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-3-(2,4,6-trichlorophenyl)butan-1-amine is sourced from PubChem (CID 105350472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).