2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride

C15H26ClNO — CID 45259825

IUPAC2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride
SMILESCCCCCC(C)c1cc(C)c(O)c(CN)c1.Cl
InChIInChI=1S/C15H25NO.ClH/c1-4-5-6-7-11(2)13-8-12(3)15(17)14(9-13)10-16;/h8-9,11,17H,4-7,10,16H2,1-3H3;1H
InChIKeyIKLGHLSAOURKNN-UHFFFAOYSA-N
MW271.83 g/mol
LogP4.26
Rot. Bonds6

About 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride

2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride (PubChem CID 45259825) has the molecular formula C15H26ClNO and a molecular weight of 271.83 g/mol. Its IUPAC name is 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride
PubChem CID45259825
Molecular FormulaC15H26ClNO
Molecular Weight271.83 g/mol
Exact Mass271.17
IUPAC Name2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride
SMILESCCCCCC(C)c1cc(C)c(O)c(CN)c1.Cl
InChIInChI=1S/C15H25NO.ClH/c1-4-5-6-7-11(2)13-8-12(3)15(17)14(9-13)10-16;/h8-9,11,17H,4-7,10,16H2,1-3H3;1H
InChIKeyIKLGHLSAOURKNN-UHFFFAOYSA-N
XLogP4.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.83
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride?
The IUPAC name of 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride (CID 45259825) is 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride is CCCCCC(C)c1cc(C)c(O)c(CN)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride?
The InChIKey is IKLGHLSAOURKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.ClH/c1-4-5-6-7-11(2)13-8-12(3)15(17)14(9-13)10-16;/h8-9,11,17H,4-7,10,16H2,1-3H3;1H.
What are the key properties of 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride?
2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride has a molecular weight of 271.83 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-heptan-2-yl-6-methylphenol;hydrochloride is sourced from PubChem (CID 45259825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).