2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol

C15H26N2O — CID 79645093

IUPAC2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)N(C)CC(C)(C)CN)c1
InChIInChI=1S/C15H26N2O/c1-11-6-7-14(18)13(8-11)12(2)17(5)10-15(3,4)9-16/h6-8,12,18H,9-10,16H2,1-5H3
InChIKeyXDXFUNMWVHYPMC-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.68
Rot. Bonds5

About 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol

2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol (PubChem CID 79645093) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol
PubChem CID79645093
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)N(C)CC(C)(C)CN)c1
InChIInChI=1S/C15H26N2O/c1-11-6-7-14(18)13(8-11)12(2)17(5)10-15(3,4)9-16/h6-8,12,18H,9-10,16H2,1-5H3
InChIKeyXDXFUNMWVHYPMC-UHFFFAOYSA-N
XLogP2.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(2,4-dimethylphenyl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79646619
2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol
CID 79660774
4-methyl-2-[1-[methyl(2-propan-2-yloxyethyl)amino]ethyl]phenol
CID 82983452
N'-[1-(2,5-difluorophenyl)ethyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928811
4-methyl-2-[1-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]phenol
CID 82979913
4-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-2-methoxyphenol
CID 79647398
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol
CID 79660939
N'-[1-(2,5-dimethylphenyl)ethyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79668132
N',2,2-trimethyl-N'-(1-phenylethyl)propane-1,3-diamine;hydrochloride
CID 119928713
4-methyl-2-[1-[2-methylpropyl(propan-2-yl)amino]ethyl]phenol
CID 82985809
2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol
CID 79644858
3-[1-(2-hydroxy-5-methylphenyl)ethyl-methylamino]-N,2-dimethylpropanamide
CID 105400828

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol?
The IUPAC name of 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol (CID 79645093) is 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)N(C)CC(C)(C)CN)c1.
What is the InChIKey of 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol?
The InChIKey is XDXFUNMWVHYPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-11-6-7-14(18)13(8-11)12(2)17(5)10-15(3,4)9-16/h6-8,12,18H,9-10,16H2,1-5H3.
What are the key properties of 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol?
2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol has a molecular weight of 250.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol is sourced from PubChem (CID 79645093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).