N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine

C18H27Cl2N — CID 81033499

IUPACN-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCC(CNC(C)(C)C)C(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C18H27Cl2N/c1-12-5-6-13(11-21-18(2,3)4)15(9-12)16-10-14(19)7-8-17(16)20/h7-8,10,12-13,15,21H,5-6,9,11H2,1-4H3
InChIKeyFDIDVQQIHBCKSN-UHFFFAOYSA-N
MW328.33 g/mol
LogP5.90
Rot. Bonds3

About N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine

N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine (PubChem CID 81033499) has the molecular formula C18H27Cl2N and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
PubChem CID81033499
Molecular FormulaC18H27Cl2N
Molecular Weight328.33 g/mol
Exact Mass327.15
IUPAC NameN-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC1CCC(CNC(C)(C)C)C(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C18H27Cl2N/c1-12-5-6-13(11-21-18(2,3)4)15(9-12)16-10-14(19)7-8-17(16)20/h7-8,10,12-13,15,21H,5-6,9,11H2,1-4H3
InChIKeyFDIDVQQIHBCKSN-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.33
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine (CID 81033499) is N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine is CC1CCC(CNC(C)(C)C)C(c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
The InChIKey is FDIDVQQIHBCKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N/c1-12-5-6-13(11-21-18(2,3)4)15(9-12)16-10-14(19)7-8-17(16)20/h7-8,10,12-13,15,21H,5-6,9,11H2,1-4H3.
What are the key properties of N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine?
N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine has a molecular weight of 328.33 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81033499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).