2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol

C15H26N2O — CID 54963614

IUPAC2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NC(C)CCN(C)C)c(O)c1
InChIInChI=1S/C15H26N2O/c1-11-6-7-14(15(18)10-11)13(3)16-12(2)8-9-17(4)5/h6-7,10,12-13,16,18H,8-9H2,1-5H3
InChIKeyDIVKWVHBQWDJEY-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.69
Rot. Bonds6

About 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol

2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol (PubChem CID 54963614) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
PubChem CID54963614
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NC(C)CCN(C)C)c(O)c1
InChIInChI=1S/C15H26N2O/c1-11-6-7-14(15(18)10-11)13(3)16-12(2)8-9-17(4)5/h6-7,10,12-13,16,18H,8-9H2,1-5H3
InChIKeyDIVKWVHBQWDJEY-UHFFFAOYSA-N
XLogP2.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.69
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

4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 54963661
5-methyl-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 43099355
2-[1-(hexan-2-ylamino)ethyl]-5-methylphenol
CID 62196420
5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
CID 113463320
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
N-[4-(dimethylamino)butan-2-yl]-2-hydroxy-5-methylbenzamide
CID 54968038
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol
CID 104582213
5-methyl-2-[1-(1-thiophen-3-ylpropan-2-ylamino)ethyl]phenol
CID 61473528
3-[1-(2,4-dimethylphenyl)ethylamino]butan-1-ol
CID 81339355
3-N-[1-(2-fluorophenyl)ethyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963562

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol (CID 54963614) is 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol is Cc1ccc(C(C)NC(C)CCN(C)C)c(O)c1.
What is the InChIKey of 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol?
The InChIKey is DIVKWVHBQWDJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-11-6-7-14(15(18)10-11)13(3)16-12(2)8-9-17(4)5/h6-7,10,12-13,16,18H,8-9H2,1-5H3.
What are the key properties of 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol?
2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol has a molecular weight of 250.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol is sourced from PubChem (CID 54963614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).