N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine

C17H26ClN — CID 106869506

IUPACN-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(C)cc2Cl)CCCC1
InChIInChI=1S/C17H26ClN/c1-3-10-19-13-17(8-4-5-9-17)12-15-7-6-14(2)11-16(15)18/h6-7,11,19H,3-5,8-10,12-13H2,1-2H3
InChIKeyJQKCNVFODVMBRF-UHFFFAOYSA-N
MW279.86 g/mol
LogP4.75
Rot. Bonds6

About N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine

N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine (PubChem CID 106869506) has the molecular formula C17H26ClN and a molecular weight of 279.86 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine
PubChem CID106869506
Molecular FormulaC17H26ClN
Molecular Weight279.86 g/mol
Exact Mass279.18
IUPAC NameN-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2ccc(C)cc2Cl)CCCC1
InChIInChI=1S/C17H26ClN/c1-3-10-19-13-17(8-4-5-9-17)12-15-7-6-14(2)11-16(15)18/h6-7,11,19H,3-5,8-10,12-13H2,1-2H3
InChIKeyJQKCNVFODVMBRF-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.86
LogP ≤ 54.75
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-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 106869510
N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 65194883
[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methanol
CID 106870584
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 102858764
1-[(2-chloro-4-methylphenyl)methyl]cyclobutan-1-amine
CID 106870484
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 102858970
N-[[1-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 105374909
1-[(2-chloro-4-methylphenyl)methyl]cyclopentan-1-ol
CID 106866034
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 65194491
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-chloro-4-methylphenyl)methanamine
CID 106869882
1-[1-[(2,4-dichlorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 55194513
N-[[1-[(4-bromo-2-chlorophenyl)methyl]cyclobutyl]methyl]propan-2-amine
CID 113471460

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine (CID 106869506) is N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine is CCCNCC1(Cc2ccc(C)cc2Cl)CCCC1.
What is the InChIKey of N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine?
The InChIKey is JQKCNVFODVMBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-3-10-19-13-17(8-4-5-9-17)12-15-7-6-14(2)11-16(15)18/h6-7,11,19H,3-5,8-10,12-13H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine?
N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine has a molecular weight of 279.86 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methyl]propan-1-amine is sourced from PubChem (CID 106869506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).