ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol

C19H37NO — CID 156850117

IUPACethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol
SMILESCC.CC.CC(C)CCN(Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C15H25NO.2C2H6/c1-12(2)9-10-16(13(3)4)11-14-5-7-15(17)8-6-14;2*1-2/h5-8,12-13,17H,9-11H2,1-4H3;2*1-2H3
InChIKeyJGWKLFYTJAVZKT-UHFFFAOYSA-N
MW295.51 g/mol
LogP5.70
Rot. Bonds6

About ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol

ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol (PubChem CID 156850117) has the molecular formula C19H37NO and a molecular weight of 295.51 g/mol. Its IUPAC name is ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Nameethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol
PubChem CID156850117
Molecular FormulaC19H37NO
Molecular Weight295.51 g/mol
Exact Mass295.29
IUPAC Nameethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol
SMILESCC.CC.CC(C)CCN(Cc1ccc(O)cc1)C(C)C
InChIInChI=1S/C15H25NO.2C2H6/c1-12(2)9-10-16(13(3)4)11-14-5-7-15(17)8-6-14;2*1-2/h5-8,12-13,17H,9-11H2,1-4H3;2*1-2H3
InChIKeyJGWKLFYTJAVZKT-UHFFFAOYSA-N
XLogP5.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylbutan-1-amine
CID 156849386
4-[[hydroxy(propan-2-yl)amino]methyl]phenol
CID 10487648
4-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]phenol
CID 103192624
4-[bis(3-methylbutyl)amino]phenol
CID 57012672
N-benzyl-N',N'-bis(2-methylpropyl)-N-propan-2-ylpropane-1,3-diamine
CID 59849259
N-(2-bromoethyl)-N-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 80671287
4-[2-[bis(2-methylpropyl)amino]propyl]phenol
CID 82981802
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
2-[bis(3-methylbutyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 107870506
N,N-dimethyl-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 142231722
3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol
CID 107871875
4-[[butan-2-yl-[(4-methoxyphenyl)methyl]amino]methyl]phenol
CID 143325081

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol?
The IUPAC name of ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol (CID 156850117) is ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol.
What is the SMILES notation for ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol?
The canonical SMILES for ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol is CC.CC.CC(C)CCN(Cc1ccc(O)cc1)C(C)C.
What is the InChIKey of ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol?
The InChIKey is JGWKLFYTJAVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.2C2H6/c1-12(2)9-10-16(13(3)4)11-14-5-7-15(17)8-6-14;2*1-2/h5-8,12-13,17H,9-11H2,1-4H3;2*1-2H3.
What are the key properties of ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol?
ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol has a molecular weight of 295.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[3-methylbutyl(propan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 156850117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).