N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine

C28H30Cl3N — CID 143797713

IUPACN-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine
SMILESC=C(N[C@@H](C)C(Cc1ccc(Cl)cc1)c1ccccc1)C(C)(C)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H30Cl3N/c1-19(32-20(2)28(3,4)18-22-14-25(30)17-26(31)15-22)27(23-8-6-5-7-9-23)16-21-10-12-24(29)13-11-21/h5-15,17,19,27,32H,2,16,18H2,1,3-4H3/t19-,27?/m0/s1
InChIKeyPCJIUWRJESCTHQ-JDEXWRGDSA-N
MW486.91 g/mol
LogP8.73
Rot. Bonds9

About N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine

N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine (PubChem CID 143797713) has the molecular formula C28H30Cl3N and a molecular weight of 486.91 g/mol. Its IUPAC name is N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine.

Molecular Properties

Compound NameN-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine
PubChem CID143797713
Molecular FormulaC28H30Cl3N
Molecular Weight486.91 g/mol
Exact Mass485.14
IUPAC NameN-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine
SMILESC=C(N[C@@H](C)C(Cc1ccc(Cl)cc1)c1ccccc1)C(C)(C)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H30Cl3N/c1-19(32-20(2)28(3,4)18-22-14-25(30)17-26(31)15-22)27(23-8-6-5-7-9-23)16-21-10-12-24(29)13-11-21/h5-15,17,19,27,32H,2,16,18H2,1,3-4H3/t19-,27?/m0/s1
InChIKeyPCJIUWRJESCTHQ-JDEXWRGDSA-N
XLogP8.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-dichlorophenoxy)-2-methylpropanamide
CID 23404712
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methylpropane-2-sulfonamide
CID 11394870
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide
CID 23404721
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
CID 10025786
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide
CID 23404717
2-(4-chlorophenoxy)-N-[4-(4-cyanophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide
CID 10216927
N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide
CID 142807524
(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-amine;hydrochloride
CID 23404723
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine?
The IUPAC name of N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine (CID 143797713) is N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine.
What is the SMILES notation for N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine?
The canonical SMILES for N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine is C=C(N[C@@H](C)C(Cc1ccc(Cl)cc1)c1ccccc1)C(C)(C)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine?
The InChIKey is PCJIUWRJESCTHQ-JDEXWRGDSA-N. The full InChI is InChI=1S/C28H30Cl3N/c1-19(32-20(2)28(3,4)18-22-14-25(30)17-26(31)15-22)27(23-8-6-5-7-9-23)16-21-10-12-24(29)13-11-21/h5-15,17,19,27,32H,2,16,18H2,1,3-4H3/t19-,27?/m0/s1.
What are the key properties of N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine?
N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine has a molecular weight of 486.91 g/mol, XLogP of 8.73, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-4-(3,5-dichlorophenyl)-3,3-dimethylbut-1-en-2-amine is sourced from PubChem (CID 143797713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).