N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine

C17H25Cl2N — CID 81027643

IUPACN-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H25Cl2N/c1-2-10-20-12-14-7-4-3-6-13(14)11-15-16(18)8-5-9-17(15)19/h5,8-9,13-14,20H,2-4,6-7,10-12H2,1H3
InChIKeyQAOUWSIQDLIHBE-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.34
Rot. Bonds6

About N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine

N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine (PubChem CID 81027643) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
PubChem CID81027643
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC NameN-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H25Cl2N/c1-2-10-20-12-14-7-4-3-6-13(14)11-15-16(18)8-5-9-17(15)19/h5,8-9,13-14,20H,2-4,6-7,10-12H2,1H3
InChIKeyQAOUWSIQDLIHBE-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine (CID 81027643) is N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine is CCCNCC1CCCCC1Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The InChIKey is QAOUWSIQDLIHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-2-10-20-12-14-7-4-3-6-13(14)11-15-16(18)8-5-9-17(15)19/h5,8-9,13-14,20H,2-4,6-7,10-12H2,1H3.
What are the key properties of N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine?
N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81027643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).