N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine

C16H23Cl4N — CID 105350446

IUPACN-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine
SMILESCC(C)CNCCCCCCc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H23Cl4N/c1-11(2)10-21-8-6-4-3-5-7-12-13(17)9-14(18)16(20)15(12)19/h9,11,21H,3-8,10H2,1-2H3
InChIKeyAOGAFACQHKMTEC-UHFFFAOYSA-N
MW371.18 g/mol
LogP6.65
Rot. Bonds9

About N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine

N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine (PubChem CID 105350446) has the molecular formula C16H23Cl4N and a molecular weight of 371.18 g/mol. Its IUPAC name is N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine
PubChem CID105350446
Molecular FormulaC16H23Cl4N
Molecular Weight371.18 g/mol
Exact Mass369.06
IUPAC NameN-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine
SMILESCC(C)CNCCCCCCc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H23Cl4N/c1-11(2)10-21-8-6-4-3-5-7-12-13(17)9-14(18)16(20)15(12)19/h9,11,21H,3-8,10H2,1-2H3
InChIKeyAOGAFACQHKMTEC-UHFFFAOYSA-N
XLogP6.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.18
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-4-(2,4,6-trichlorophenyl)butan-1-amine
CID 105350340
6-(2,5-dichlorothiophen-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 65306195
6-(4-methoxy-3,5-dimethylphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 83048538
6-(3,5-dimethylthiophen-2-yl)-N-(2-methylpropyl)hexan-1-amine
CID 81158945
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
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-(3-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114489002
5-(4-butylphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65300670
N-[3-(2,5-dichlorophenyl)propyl]-2-methylpropan-1-amine
CID 64504930
4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312
N-[3-(2-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 62531246

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine?
The IUPAC name of N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine (CID 105350446) is N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine is CC(C)CNCCCCCCc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine?
The InChIKey is AOGAFACQHKMTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl4N/c1-11(2)10-21-8-6-4-3-5-7-12-13(17)9-14(18)16(20)15(12)19/h9,11,21H,3-8,10H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine?
N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine has a molecular weight of 371.18 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-6-(2,3,4,6-tetrachlorophenyl)hexan-1-amine is sourced from PubChem (CID 105350446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).