N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine

C17H25Cl2N — CID 63517640

IUPACN-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc(Cl)cc2Cl)CCCCCC1
InChIInChI=1S/C17H25Cl2N/c1-2-11-20-13-17(9-5-3-4-6-10-17)15-8-7-14(18)12-16(15)19/h7-8,12,20H,2-6,9-11,13H2,1H3
InChIKeyNLMNCELTMOUEBV-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.59
Rot. Bonds5

About N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine

N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine (PubChem CID 63517640) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine
PubChem CID63517640
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC NameN-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1(c2ccc(Cl)cc2Cl)CCCCCC1
InChIInChI=1S/C17H25Cl2N/c1-2-11-20-13-17(9-5-3-4-6-10-17)15-8-7-14(18)12-16(15)19/h7-8,12,20H,2-6,9-11,13H2,1H3
InChIKeyNLMNCELTMOUEBV-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.59
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-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine (CID 63517640) is N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine is CCCNCC1(c2ccc(Cl)cc2Cl)CCCCCC1.
What is the InChIKey of N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine?
The InChIKey is NLMNCELTMOUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-2-11-20-13-17(9-5-3-4-6-10-17)15-8-7-14(18)12-16(15)19/h7-8,12,20H,2-6,9-11,13H2,1H3.
What are the key properties of N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine?
N-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine has a molecular weight of 314.30 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-[[1-(2,4-dichlorophenyl)cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 63517640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).