2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol

C16H26N2O — CID 71213393

IUPAC2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol
SMILESCc1ccc(CNCC2CCC(CN)CC2)c(O)c1
InChIInChI=1S/C16H26N2O/c1-12-2-7-15(16(19)8-12)11-18-10-14-5-3-13(9-17)4-6-14/h2,7-8,13-14,18-19H,3-6,9-11,17H2,1H3
InChIKeyUJYWYQGUCNGKSJ-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.56
Rot. Bonds5

About 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol

2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol (PubChem CID 71213393) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol.

Molecular Properties

Compound Name2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol
PubChem CID71213393
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol
SMILESCc1ccc(CNCC2CCC(CN)CC2)c(O)c1
InChIInChI=1S/C16H26N2O/c1-12-2-7-15(16(19)8-12)11-18-10-14-5-3-13(9-17)4-6-14/h2,7-8,13-14,18-19H,3-6,9-11,17H2,1H3
InChIKeyUJYWYQGUCNGKSJ-UHFFFAOYSA-N
XLogP2.56
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol?
The IUPAC name of 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol (CID 71213393) is 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol.
What is the SMILES notation for 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol?
The canonical SMILES for 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol is Cc1ccc(CNCC2CCC(CN)CC2)c(O)c1.
What is the InChIKey of 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol?
The InChIKey is UJYWYQGUCNGKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12-2-7-15(16(19)8-12)11-18-10-14-5-3-13(9-17)4-6-14/h2,7-8,13-14,18-19H,3-6,9-11,17H2,1H3.
What are the key properties of 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol?
2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol has a molecular weight of 262.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-5-methylphenol is sourced from PubChem (CID 71213393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).