N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine

C16H21Cl2N — CID 53322398

IUPACN-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine
SMILESClc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl
InChIInChI=1S/C16H21Cl2N/c17-14-7-4-12(10-15(14)18)16(8-2-1-3-9-16)11-19-13-5-6-13/h4,7,10,13,19H,1-3,5-6,8-9,11H2
InChIKeyVAXCWNURWRJNKL-UHFFFAOYSA-N
MW298.26 g/mol
LogP4.95
Rot. Bonds4

About N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine

N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine (PubChem CID 53322398) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine
PubChem CID53322398
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC NameN-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine
SMILESClc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl
InChIInChI=1S/C16H21Cl2N/c17-14-7-4-12(10-15(14)18)16(8-2-1-3-9-16)11-19-13-5-6-13/h4,7,10,13,19H,1-3,5-6,8-9,11H2
InChIKeyVAXCWNURWRJNKL-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine (CID 53322398) is N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine is Clc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine?
The InChIKey is VAXCWNURWRJNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N/c17-14-7-4-12(10-15(14)18)16(8-2-1-3-9-16)11-19-13-5-6-13/h4,7,10,13,19H,1-3,5-6,8-9,11H2.
What are the key properties of N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine?
N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine has a molecular weight of 298.26 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)cyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 53322398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).