(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine

C17H18Cl2FN — CID 81369974

IUPAC(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@H](C)NC(C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H18Cl2FN/c1-10-5-4-6-13(7-10)11(2)21-12(3)14-8-17(20)16(19)9-15(14)18/h4-9,11-12,21H,1-3H3/t11-,12?/m0/s1
InChIKeyBKCNOSKDWBEHHE-PXYINDEMSA-N
MW326.24 g/mol
LogP5.85
Rot. Bonds4

About (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine

(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine (PubChem CID 81369974) has the molecular formula C17H18Cl2FN and a molecular weight of 326.24 g/mol. Its IUPAC name is (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine
PubChem CID81369974
Molecular FormulaC17H18Cl2FN
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine
SMILESCc1cccc([C@H](C)NC(C)c2cc(F)c(Cl)cc2Cl)c1
InChIInChI=1S/C17H18Cl2FN/c1-10-5-4-6-13(7-10)11(2)21-12(3)14-8-17(20)16(19)9-15(14)18/h4-9,11-12,21H,1-3H3/t11-,12?/m0/s1
InChIKeyBKCNOSKDWBEHHE-PXYINDEMSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 63448794
(1S)-N-[1-(2,5-dichlorophenyl)ethyl]-1-(3-methylphenyl)ethanamine
CID 81360674
N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 81369437
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43767888
(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81364650
(1R)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405415
1-(2-bromophenyl)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]ethanamine
CID 43780236
1-(4-fluorophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]ethanamine
CID 81363847
(1R)-1-(4-fluorophenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 81350639
(1S)-1-(4-fluorophenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 81347759
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
1-(4-methylphenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 54863165

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine (CID 81369974) is (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine is Cc1cccc([C@H](C)NC(C)c2cc(F)c(Cl)cc2Cl)c1.
What is the InChIKey of (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine?
The InChIKey is BKCNOSKDWBEHHE-PXYINDEMSA-N. The full InChI is InChI=1S/C17H18Cl2FN/c1-10-5-4-6-13(7-10)11(2)21-12(3)14-8-17(20)16(19)9-15(14)18/h4-9,11-12,21H,1-3H3/t11-,12?/m0/s1.
What are the key properties of (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine?
(1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine has a molecular weight of 326.24 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 81369974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).