N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine

C18H27Cl2N — CID 107311097

IUPACN-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C18H27Cl2N/c1-4-21-12-14-8-9-18(2,3)11-15(14)10-13-6-5-7-16(19)17(13)20/h5-7,14-15,21H,4,8-12H2,1-3H3
InChIKeyCUWRZUCCKONBLT-UHFFFAOYSA-N
MW328.33 g/mol
LogP5.59
Rot. Bonds5

About N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine

N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine (PubChem CID 107311097) has the molecular formula C18H27Cl2N and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
PubChem CID107311097
Molecular FormulaC18H27Cl2N
Molecular Weight328.33 g/mol
Exact Mass327.15
IUPAC NameN-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C18H27Cl2N/c1-4-21-12-14-8-9-18(2,3)11-15(14)10-13-6-5-7-16(19)17(13)20/h5-7,14-15,21H,4,8-12H2,1-3H3
InChIKeyCUWRZUCCKONBLT-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.33
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine (CID 107311097) is N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)(C)CC1Cc1cccc(Cl)c1Cl.
What is the InChIKey of N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
The InChIKey is CUWRZUCCKONBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N/c1-4-21-12-14-8-9-18(2,3)11-15(14)10-13-6-5-7-16(19)17(13)20/h5-7,14-15,21H,4,8-12H2,1-3H3.
What are the key properties of N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine?
N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine has a molecular weight of 328.33 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,3-dichlorophenyl)methyl]-4,4-dimethylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 107311097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).