4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol

C16H27NO — CID 82978818

IUPAC4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol
SMILESCCCCCN(Cc1cc(C)ccc1O)C(C)C
InChIInChI=1S/C16H27NO/c1-5-6-7-10-17(13(2)3)12-15-11-14(4)8-9-16(15)18/h8-9,11,13,18H,5-7,10,12H2,1-4H3
InChIKeyNACYZQDOCMVYGQ-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.10
Rot. Bonds7

About 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol

4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol (PubChem CID 82978818) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol
PubChem CID82978818
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol
SMILESCCCCCN(Cc1cc(C)ccc1O)C(C)C
InChIInChI=1S/C16H27NO/c1-5-6-7-10-17(13(2)3)12-15-11-14(4)8-9-16(15)18/h8-9,11,13,18H,5-7,10,12H2,1-4H3
InChIKeyNACYZQDOCMVYGQ-UHFFFAOYSA-N
XLogP4.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
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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Related Compounds

4-methyl-2-[[methyl(pentyl)amino]methyl]phenol
CID 82976648
2-[[propan-2-yl(propyl)amino]methyl]phenol
CID 79038025
N-[[4-(aminomethyl)-2-methylphenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 114478711
2-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]ethanol
CID 115880050
N-[[2-(aminomethyl)phenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001809
1-(2,4-dimethylphenyl)-2-[pentyl(propan-2-yl)amino]ethanone
CID 63565930
4-methyl-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82976772
5-methyl-4-[[pentyl(propan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80728058
N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-N-propan-2-ylpentan-1-amine
CID 62463058
N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 113471342
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
5-fluoro-2-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 63293041

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol?
The IUPAC name of 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol (CID 82978818) is 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol is CCCCCN(Cc1cc(C)ccc1O)C(C)C.
What is the InChIKey of 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol?
The InChIKey is NACYZQDOCMVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-6-7-10-17(13(2)3)12-15-11-14(4)8-9-16(15)18/h8-9,11,13,18H,5-7,10,12H2,1-4H3.
What are the key properties of 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol?
4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol has a molecular weight of 249.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[pentyl(propan-2-yl)amino]methyl]phenol is sourced from PubChem (CID 82978818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).