4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

C29H39Cl2N — CID 70243099

IUPAC4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
SMILESCC(C)N(CCc1ccccc1)C(C)CCc1c(C2(Cl)CCC2)cccc1C1(Cl)CCC1
InChIInChI=1S/C29H39Cl2N/c1-22(2)32(21-16-24-10-5-4-6-11-24)23(3)14-15-25-26(28(30)17-8-18-28)12-7-13-27(25)29(31)19-9-20-29/h4-7,10-13,22-23H,8-9,14-21H2,1-3H3
InChIKeyBCCBIRQYFPNJGT-UHFFFAOYSA-N
MW472.54 g/mol
LogP8.20
Rot. Bonds10

About 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine

4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (PubChem CID 70243099) has the molecular formula C29H39Cl2N and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.

Molecular Properties

Compound Name4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
PubChem CID70243099
Molecular FormulaC29H39Cl2N
Molecular Weight472.54 g/mol
Exact Mass471.25
IUPAC Name4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
SMILESCC(C)N(CCc1ccccc1)C(C)CCc1c(C2(Cl)CCC2)cccc1C1(Cl)CCC1
InChIInChI=1S/C29H39Cl2N/c1-22(2)32(21-16-24-10-5-4-6-11-24)23(3)14-15-25-26(28(30)17-8-18-28)12-7-13-27(25)29(31)19-9-20-29/h4-7,10-13,22-23H,8-9,14-21H2,1-3H3
InChIKeyBCCBIRQYFPNJGT-UHFFFAOYSA-N
XLogP8.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;4-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70241659
acetonitrile;1-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70238921
N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243872
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70241812
4-[4-(2-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238912
acetonitrile;N-benzyl-4-[2,6-bis(1-fluorocyclopropyl)phenyl]-N-propan-2-ylbutan-2-amine
CID 70243871
acetonitrile;N-benzyl-3-[2,6-bis(1-chlorocyclopropyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70241698
1-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpentan-3-amine
CID 70242614
N-(2-phenylethyl)-N-propan-2-yl-4-[4-[2-(trifluoromethyl)cyclopentyl]phenyl]butan-2-amine
CID 70241839
1-[2,6-bis(1-fluorocyclopentyl)phenyl]-N-methyl-N-(2-phenylethyl)pentan-3-amine
CID 70243009
N-(2-phenylethyl)-N-propan-2-ylpropan-2-amine;piperazine
CID 142156653
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70238961

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
The IUPAC name of 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine (CID 70243099) is 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine.
What is the SMILES notation for 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
The canonical SMILES for 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is CC(C)N(CCc1ccccc1)C(C)CCc1c(C2(Cl)CCC2)cccc1C1(Cl)CCC1.
What is the InChIKey of 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
The InChIKey is BCCBIRQYFPNJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N/c1-22(2)32(21-16-24-10-5-4-6-11-24)23(3)14-15-25-26(28(30)17-8-18-28)12-7-13-27(25)29(31)19-9-20-29/h4-7,10-13,22-23H,8-9,14-21H2,1-3H3.
What are the key properties of 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine?
4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine has a molecular weight of 472.54 g/mol, XLogP of 8.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(1-chlorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine is sourced from PubChem (CID 70243099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).