(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine

C17H24Cl3N — CID 81391570

IUPAC(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)C1CCCCCC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H24Cl3N/c1-11(13-7-5-3-4-6-8-13)21-12(2)14-9-10-15(18)17(20)16(14)19/h9-13,21H,3-8H2,1-2H3/t11-,12?/m0/s1
InChIKeyGPOUYLMQBIBDQB-PXYINDEMSA-N
MW348.75 g/mol
LogP6.66
Rot. Bonds4

About (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine

(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine (PubChem CID 81391570) has the molecular formula C17H24Cl3N and a molecular weight of 348.75 g/mol. Its IUPAC name is (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
PubChem CID81391570
Molecular FormulaC17H24Cl3N
Molecular Weight348.75 g/mol
Exact Mass347.10
IUPAC Name(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)C1CCCCCC1)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H24Cl3N/c1-11(13-7-5-3-4-6-8-13)21-12(2)14-9-10-15(18)17(20)16(14)19/h9-13,21H,3-8H2,1-2H3/t11-,12?/m0/s1
InChIKeyGPOUYLMQBIBDQB-PXYINDEMSA-N
XLogP6.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.75
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-cycloheptyl-N-[1-(2,5-dichlorophenyl)ethyl]ethanamine
CID 81392727
(1R)-N-[1-(2-chlorophenyl)ethyl]-1-cyclohexylethanamine
CID 81384547
(1R)-N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-cyclohexylethanamine
CID 82773268
(1R)-N-[1-(2-chlorophenyl)ethyl]-1-cyclopentylethanamine
CID 81395665
(1R)-1-cyclopentyl-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 81396255
N-[(1S)-1-(2-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 81363776
(1S)-1-cycloheptyl-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81390722
(1S)-1-cycloheptyl-N-[1-(2,4-dibromophenyl)ethyl]ethanamine
CID 81391306
N-[(1R)-1-(2-bromophenyl)ethyl]-1-cyclohexylethanamine
CID 81383230
(1S)-N-[1-(2-bromophenyl)ethyl]-1-cycloheptylethanamine
CID 81389871
N-[(1S)-1-(2-bromophenyl)ethyl]-1-cyclohexylethanamine
CID 81383884
4-[1-[[(1R)-1-cyclopentylethyl]amino]ethyl]-3-fluorophenol
CID 107715312

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
The IUPAC name of (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine (CID 81391570) is (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine is CC(N[C@@H](C)C1CCCCCC1)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
The InChIKey is GPOUYLMQBIBDQB-PXYINDEMSA-N. The full InChI is InChI=1S/C17H24Cl3N/c1-11(13-7-5-3-4-6-8-13)21-12(2)14-9-10-15(18)17(20)16(14)19/h9-13,21H,3-8H2,1-2H3/t11-,12?/m0/s1.
What are the key properties of (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine?
(1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine has a molecular weight of 348.75 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cycloheptyl-N-[1-(2,3,4-trichlorophenyl)ethyl]ethanamine is sourced from PubChem (CID 81391570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).