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

C18H27Cl2N — CID 81033102

IUPACN-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H27Cl2N/c1-2-10-21-13-16-7-5-3-4-6-14(16)11-15-8-9-17(19)12-18(15)20/h8-9,12,14,16,21H,2-7,10-11,13H2,1H3
InChIKeyKROCGRAHZALKMK-UHFFFAOYSA-N
MW328.33 g/mol
LogP5.73
Rot. Bonds6

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

N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine (PubChem CID 81033102) has the molecular formula C18H27Cl2N and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
PubChem CID81033102
Molecular FormulaC18H27Cl2N
Molecular Weight328.33 g/mol
Exact Mass327.15
IUPAC NameN-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H27Cl2N/c1-2-10-21-13-16-7-5-3-4-6-14(16)11-15-8-9-17(19)12-18(15)20/h8-9,12,14,16,21H,2-7,10-11,13H2,1H3
InChIKeyKROCGRAHZALKMK-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.33
LogP ≤ 55.73
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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Related Compounds

N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 106870972
N-[[2-[(2,4-dichlorophenyl)methyl]cyclohexyl]methyl]ethanamine
CID 81028134
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
N-[[2-[(2,4-dichlorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 81017504
2-[(2,4-dichlorophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399956
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336
N-[[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 102864466
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034707
1-[2-[(2,4-dichlorophenyl)methyl]cyclobutyl]-N-methylmethanamine
CID 81017170
N-[[2-[(2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81026010
N-[[2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 107889369

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine (CID 81033102) is N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The InChIKey is KROCGRAHZALKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2N/c1-2-10-21-13-16-7-5-3-4-6-14(16)11-15-8-9-17(19)12-18(15)20/h8-9,12,14,16,21H,2-7,10-11,13H2,1H3.
What are the key properties of N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine has a molecular weight of 328.33 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 81033102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).