N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine

C17H27N — CID 81018355

IUPACN-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1CCC1Cc1cc(C)cc(C)c1
InChIInChI=1S/C17H27N/c1-4-7-18-12-17-6-5-16(17)11-15-9-13(2)8-14(3)10-15/h8-10,16-18H,4-7,11-12H2,1-3H3
InChIKeyARZCBMVFYBXQEN-UHFFFAOYSA-N
MW245.41 g/mol
LogP3.87
Rot. Bonds6

About N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine

N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine (PubChem CID 81018355) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
PubChem CID81018355
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC NameN-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1CCC1Cc1cc(C)cc(C)c1
InChIInChI=1S/C17H27N/c1-4-7-18-12-17-6-5-16(17)11-15-9-13(2)8-14(3)10-15/h8-10,16-18H,4-7,11-12H2,1-3H3
InChIKeyARZCBMVFYBXQEN-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 53.87
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-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027836
N-[[2-[(3,5-difluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 105411507
1-[2-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexyl]-N-methylmethanamine
CID 81033230
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025478
N-[[2-(pyridin-4-ylmethyl)cycloheptyl]methyl]propan-1-amine
CID 81026013
2-[(3,5-dimethylphenyl)methyl]cyclobutan-1-amine
CID 81013130
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336
N-[[2-[(4-chloro-3-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 107889369
N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 106870972
2-[(3,5-dimethylphenyl)methyl]-4-ethyl-N-propylcyclohexan-1-amine
CID 63403450
N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine
CID 104813926
N-[[2-[(2-methoxy-5-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81026863

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine (CID 81018355) is N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine is CCCNCC1CCC1Cc1cc(C)cc(C)c1.
What is the InChIKey of N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The InChIKey is ARZCBMVFYBXQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-4-7-18-12-17-6-5-16(17)11-15-9-13(2)8-14(3)10-15/h8-10,16-18H,4-7,11-12H2,1-3H3.
What are the key properties of N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine has a molecular weight of 245.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 81018355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).