(1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol

C30H35BrClNO — CID 167844116

IUPAC(1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol
SMILESCC(C)C1CCC(NC[C@@H](O)c2ccc(-c3ccc(Br)cc3)cc2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C30H35BrClNO/c1-20(2)25-11-16-29(26(18-25)17-21-3-14-28(32)15-4-21)33-19-30(34)24-7-5-22(6-8-24)23-9-12-27(31)13-10-23/h3-10,12-15,20,25-26,29-30,33-34H,11,16-19H2,1-2H3/t25?,26?,29?,30-/m1/s1
InChIKeyDXCNSMUMPVMJDP-XCEUQUGMSA-N
MW540.97 g/mol
LogP8.08
Rot. Bonds8

About (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol

(1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol (PubChem CID 167844116) has the molecular formula C30H35BrClNO and a molecular weight of 540.97 g/mol. Its IUPAC name is (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol
PubChem CID167844116
Molecular FormulaC30H35BrClNO
Molecular Weight540.97 g/mol
Exact Mass539.16
IUPAC Name(1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol
SMILESCC(C)C1CCC(NC[C@@H](O)c2ccc(-c3ccc(Br)cc3)cc2)C(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C30H35BrClNO/c1-20(2)25-11-16-29(26(18-25)17-21-3-14-28(32)15-4-21)33-19-30(34)24-7-5-22(6-8-24)23-9-12-27(31)13-10-23/h3-10,12-15,20,25-26,29-30,33-34H,11,16-19H2,1-2H3/t25?,26?,29?,30-/m1/s1
InChIKeyDXCNSMUMPVMJDP-XCEUQUGMSA-N
XLogP8.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol?
The IUPAC name of (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol (CID 167844116) is (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol.
What is the SMILES notation for (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol?
The canonical SMILES for (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol is CC(C)C1CCC(NC[C@@H](O)c2ccc(-c3ccc(Br)cc3)cc2)C(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol?
The InChIKey is DXCNSMUMPVMJDP-XCEUQUGMSA-N. The full InChI is InChI=1S/C30H35BrClNO/c1-20(2)25-11-16-29(26(18-25)17-21-3-14-28(32)15-4-21)33-19-30(34)24-7-5-22(6-8-24)23-9-12-27(31)13-10-23/h3-10,12-15,20,25-26,29-30,33-34H,11,16-19H2,1-2H3/t25?,26?,29?,30-/m1/s1.
What are the key properties of (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol?
(1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol has a molecular weight of 540.97 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-bromophenyl)phenyl]-2-[[2-[(4-chlorophenyl)methyl]-4-propan-2-ylcyclohexyl]amino]ethanol is sourced from PubChem (CID 167844116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).