N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine

C24H31Cl2N — CID 141030216

IUPACN-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N(Cc2ccccc2)Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C24H31Cl2N/c1-24(2,3)20-9-11-23(12-10-20)27(16-18-7-5-4-6-8-18)17-19-13-21(25)15-22(26)14-19/h4-8,13-15,20,23H,9-12,16-17H2,1-3H3
InChIKeyZEYUOTVOOHRKHK-UHFFFAOYSA-N
MW404.43 g/mol
LogP7.60
Rot. Bonds5

About N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine

N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine (PubChem CID 141030216) has the molecular formula C24H31Cl2N and a molecular weight of 404.43 g/mol. Its IUPAC name is N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine
PubChem CID141030216
Molecular FormulaC24H31Cl2N
Molecular Weight404.43 g/mol
Exact Mass403.18
IUPAC NameN-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine
SMILESCC(C)(C)C1CCC(N(Cc2ccccc2)Cc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C24H31Cl2N/c1-24(2,3)20-9-11-23(12-10-20)27(16-18-7-5-4-6-8-18)17-19-13-21(25)15-22(26)14-19/h4-8,13-15,20,23H,9-12,16-17H2,1-3H3
InChIKeyZEYUOTVOOHRKHK-UHFFFAOYSA-N
XLogP7.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine?
The IUPAC name of N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine (CID 141030216) is N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine?
The canonical SMILES for N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine is CC(C)(C)C1CCC(N(Cc2ccccc2)Cc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine?
The InChIKey is ZEYUOTVOOHRKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N/c1-24(2,3)20-9-11-23(12-10-20)27(16-18-7-5-4-6-8-18)17-19-13-21(25)15-22(26)14-19/h4-8,13-15,20,23H,9-12,16-17H2,1-3H3.
What are the key properties of N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine?
N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine has a molecular weight of 404.43 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 141030216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).