2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol

C16H27NO3 — CID 104582540

IUPAC2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)NCC(O)CC(C)(C)C)c(O)c1
InChIInChI=1S/C16H27NO3/c1-11(17-10-12(18)9-16(2,3)4)14-7-6-13(20-5)8-15(14)19/h6-8,11-12,17-19H,9-10H2,1-5H3
InChIKeyJBGRMQDJDPNBFS-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.85
Rot. Bonds6

About 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol

2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol (PubChem CID 104582540) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol
PubChem CID104582540
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)NCC(O)CC(C)(C)C)c(O)c1
InChIInChI=1S/C16H27NO3/c1-11(17-10-12(18)9-16(2,3)4)14-7-6-13(20-5)8-15(14)19/h6-8,11-12,17-19H,9-10H2,1-5H3
InChIKeyJBGRMQDJDPNBFS-UHFFFAOYSA-N
XLogP2.85
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-methoxyphenol
CID 104583670
5-methoxy-2-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141611
1-[1-(2-methoxy-5-methylphenyl)ethylamino]-4,4-dimethylpentan-2-ol
CID 103784409
5-methoxy-2-[1-[(4-methoxyphenyl)methylamino]ethyl]phenol
CID 43201039
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methoxyphenol
CID 104582409
2-[1-(2-chloroprop-2-enylamino)ethyl]-5-methoxyphenol
CID 104583240
1-[1-(2-fluoro-4-methoxyphenyl)ethylamino]butan-2-ol
CID 113492017
2-[1-(2-hydroxy-4-methoxyphenyl)ethylamino]acetamide
CID 43200366
N-[1-[1-(2-hydroxy-4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 63860315
2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
CID 60893810
2-[1-(5-hydroxypentylamino)ethyl]-5-methoxyphenol
CID 107303120

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol (CID 104582540) is 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol is COc1ccc(C(C)NCC(O)CC(C)(C)C)c(O)c1.
What is the InChIKey of 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol?
The InChIKey is JBGRMQDJDPNBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(17-10-12(18)9-16(2,3)4)14-7-6-13(20-5)8-15(14)19/h6-8,11-12,17-19H,9-10H2,1-5H3.
What are the key properties of 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol?
2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol has a molecular weight of 281.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-hydroxy-4,4-dimethylpentyl)amino]ethyl]-5-methoxyphenol is sourced from PubChem (CID 104582540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).