N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine

C20H33N — CID 81027836

IUPACN-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H33N/c1-5-10-21-14-19-9-7-6-8-18(19)13-20-16(3)11-15(2)12-17(20)4/h11-12,18-19,21H,5-10,13-14H2,1-4H3
InChIKeyTXOSQFCTCWQIOR-UHFFFAOYSA-N
MW287.49 g/mol
LogP4.96
Rot. Bonds6

About N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine

N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine (PubChem CID 81027836) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
PubChem CID81027836
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC NameN-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C20H33N/c1-5-10-21-14-19-9-7-6-8-18(19)13-20-16(3)11-15(2)12-17(20)4/h11-12,18-19,21H,5-10,13-14H2,1-4H3
InChIKeyTXOSQFCTCWQIOR-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 54.96
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-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine (CID 81027836) is N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine is CCCNCC1CCCCC1Cc1c(C)cc(C)cc1C.
What is the InChIKey of N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
The InChIKey is TXOSQFCTCWQIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-5-10-21-14-19-9-7-6-8-18(19)13-20-16(3)11-15(2)12-17(20)4/h11-12,18-19,21H,5-10,13-14H2,1-4H3.
What are the key properties of N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine?
N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine has a molecular weight of 287.49 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81027836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).