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

C19H31N — CID 81025199

IUPACN-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1c1cccc(C)c1C
InChIInChI=1S/C19H31N/c1-4-13-20-14-17-10-6-5-7-11-19(17)18-12-8-9-15(2)16(18)3/h8-9,12,17,19-20H,4-7,10-11,13-14H2,1-3H3
InChIKeySTMUIHCZETXFDN-UHFFFAOYSA-N
MW273.46 g/mol
LogP4.97
Rot. Bonds5

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

N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine (PubChem CID 81025199) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine
PubChem CID81025199
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC NameN-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1c1cccc(C)c1C
InChIInChI=1S/C19H31N/c1-4-13-20-14-17-10-6-5-7-11-19(17)18-12-8-9-15(2)16(18)3/h8-9,12,17,19-20H,4-7,10-11,13-14H2,1-3H3
InChIKeySTMUIHCZETXFDN-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.97
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-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine (CID 81025199) is N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1c1cccc(C)c1C.
What is the InChIKey of N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine?
The InChIKey is STMUIHCZETXFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-4-13-20-14-17-10-6-5-7-11-19(17)18-12-8-9-15(2)16(18)3/h8-9,12,17,19-20H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine?
N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine has a molecular weight of 273.46 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dimethylphenyl)cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 81025199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).