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

C17H27N — CID 65194883

IUPACN-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(C)ccc2C)CCC1
InChIInChI=1S/C17H27N/c1-4-10-18-13-17(8-5-9-17)12-16-11-14(2)6-7-15(16)3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3
InChIKeyHSIHVQFGBIEJIC-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.02
Rot. Bonds6

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

N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine (PubChem CID 65194883) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
PubChem CID65194883
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC NameN-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(C)ccc2C)CCC1
InChIInChI=1S/C17H27N/c1-4-10-18-13-17(8-5-9-17)12-16-11-14(2)6-7-15(16)3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3
InChIKeyHSIHVQFGBIEJIC-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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]propan-1-amine
CID 106869506
N-[[1-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 105374909
N-[[1-[(2,5-dimethylphenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66026917
[1-[(2,5-dimethylphenyl)methyl]cyclopentyl]methanamine
CID 62725292
2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
CID 66050873
1-(2,5-dimethylphenyl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]methanamine
CID 115246164
1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 55131213
N-[[3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 105374955
N-[[1-(naphthalen-1-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 63509405
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 65194491
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 102858970
2-methoxy-N-[[1-[(2-methylphenyl)methyl]cyclohexyl]methyl]ethanamine
CID 62723981

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine (CID 65194883) is N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine is CCCNCC1(Cc2cc(C)ccc2C)CCC1.
What is the InChIKey of N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The InChIKey is HSIHVQFGBIEJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-4-10-18-13-17(8-5-9-17)12-16-11-14(2)6-7-15(16)3/h6-7,11,18H,4-5,8-10,12-13H2,1-3H3.
What are the key properties of N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine has a molecular weight of 245.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 65194883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).