1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol

C27H33BrCl3NO2 — CID 67017125

IUPAC1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol
SMILESCC(C)O.Clc1ccc(CCNC(Br)Cc2ccc(Cl)cc2)cc1.OCCc1ccc(Cl)cc1
InChIInChI=1S/C16H16BrCl2N.C8H9ClO.C3H8O/c17-16(11-13-3-7-15(19)8-4-13)20-10-9-12-1-5-14(18)6-2-12;9-8-3-1-7(2-4-8)5-6-10;1-3(2)4/h1-8,16,20H,9-11H2;1-4,10H,5-6H2;3-4H,1-2H3
InChIKeyAPNNKVQVVWAZMA-UHFFFAOYSA-N
MW589.83 g/mol
LogP7.35
Rot. Bonds8

About 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol

1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol (PubChem CID 67017125) has the molecular formula C27H33BrCl3NO2 and a molecular weight of 589.83 g/mol. Its IUPAC name is 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol.

Molecular Properties

Compound Name1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol
PubChem CID67017125
Molecular FormulaC27H33BrCl3NO2
Molecular Weight589.83 g/mol
Exact Mass587.08
IUPAC Name1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol
SMILESCC(C)O.Clc1ccc(CCNC(Br)Cc2ccc(Cl)cc2)cc1.OCCc1ccc(Cl)cc1
InChIInChI=1S/C16H16BrCl2N.C8H9ClO.C3H8O/c17-16(11-13-3-7-15(19)8-4-13)20-10-9-12-1-5-14(18)6-2-12;9-8-3-1-7(2-4-8)5-6-10;1-3(2)4/h1-8,16,20H,9-11H2;1-4,10H,5-6H2;3-4H,1-2H3
InChIKeyAPNNKVQVVWAZMA-UHFFFAOYSA-N
XLogP7.35
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethylamino]-2-methylpropan-1-ol
CID 121016044
1-chloro-1-[2-(4-chlorophenyl)ethylamino]propan-2-ol
CID 141296655
2-[4-[1-(4-chlorophenyl)propan-2-ylamino]phenyl]ethanol
CID 103932218
2-[2-(4-chlorophenyl)ethylamino]-N-propan-2-ylpropanamide
CID 60654107
(2R)-2-bromo-N-[2-(4-chlorophenyl)ethyl]butanamide
CID 92864169
(2S)-1-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]propan-2-ol
CID 124515229
1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 60797754
(2S)-3-chloro-4-(4-chlorophenyl)butan-2-ol
CID 131029128
1-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropyl)phenyl]ethyl]ethanesulfonamide
CID 139649181
N-[2-(4-chlorophenyl)ethyl]-5,5-dimethylhexan-2-amine
CID 114279894
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
3-[1-[2-(4-chlorophenyl)ethylamino]ethyl]phenol
CID 43202444

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol?
The IUPAC name of 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol (CID 67017125) is 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol.
What is the SMILES notation for 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol?
The canonical SMILES for 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol is CC(C)O.Clc1ccc(CCNC(Br)Cc2ccc(Cl)cc2)cc1.OCCc1ccc(Cl)cc1.
What is the InChIKey of 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol?
The InChIKey is APNNKVQVVWAZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2N.C8H9ClO.C3H8O/c17-16(11-13-3-7-15(19)8-4-13)20-10-9-12-1-5-14(18)6-2-12;9-8-3-1-7(2-4-8)5-6-10;1-3(2)4/h1-8,16,20H,9-11H2;1-4,10H,5-6H2;3-4H,1-2H3.
What are the key properties of 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol?
1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol has a molecular weight of 589.83 g/mol, XLogP of 7.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]ethanamine;2-(4-chlorophenyl)ethanol;propan-2-ol is sourced from PubChem (CID 67017125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).