N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine

C17H26ClN — CID 81026699

IUPACN-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C17H26ClN/c1-2-12-19-13-14-8-4-3-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-11,14-15,19H,2-5,8-9,12-13H2,1H3
InChIKeyHDJDZKGBNZWRFL-UHFFFAOYSA-N
MW279.85 g/mol
LogP5.00
Rot. Bonds5

About N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine

N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine (PubChem CID 81026699) has the molecular formula C17H26ClN and a molecular weight of 279.85 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine
PubChem CID81026699
Molecular FormulaC17H26ClN
Molecular Weight279.85 g/mol
Exact Mass279.18
IUPAC NameN-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C17H26ClN/c1-2-12-19-13-14-8-4-3-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-11,14-15,19H,2-5,8-9,12-13H2,1H3
InChIKeyHDJDZKGBNZWRFL-UHFFFAOYSA-N
XLogP5.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.85
LogP ≤ 55.00
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-chlorophenyl)cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine (CID 81026699) is N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1c1ccccc1Cl.
What is the InChIKey of N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine?
The InChIKey is HDJDZKGBNZWRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-2-12-19-13-14-8-4-3-5-9-15(14)16-10-6-7-11-17(16)18/h6-7,10-11,14-15,19H,2-5,8-9,12-13H2,1H3.
What are the key properties of N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine?
N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine has a molecular weight of 279.85 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 81026699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).