2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol

C16H28N2O2 — CID 79668627

IUPAC2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol
SMILESCCCN(Cc1ccc(OC)cc1O)CC(C)(C)CN
InChIInChI=1S/C16H28N2O2/c1-5-8-18(12-16(2,3)11-17)10-13-6-7-14(20-4)9-15(13)19/h6-7,9,19H,5,8,10-12,17H2,1-4H3
InChIKeyCMPDAYKLEHFZGN-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.60
Rot. Bonds8

About 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol

2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol (PubChem CID 79668627) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol
PubChem CID79668627
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol
SMILESCCCN(Cc1ccc(OC)cc1O)CC(C)(C)CN
InChIInChI=1S/C16H28N2O2/c1-5-8-18(12-16(2,3)11-17)10-13-6-7-14(20-4)9-15(13)19/h6-7,9,19H,5,8,10-12,17H2,1-4H3
InChIKeyCMPDAYKLEHFZGN-UHFFFAOYSA-N
XLogP2.60
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-4-methoxyphenol
CID 79668470
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methoxyphenol
CID 79659872
N'-[(2,4-dimethoxyphenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660663
N'-[(2,5-dimethylphenyl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79668044
2-(aminomethyl)-5-methoxyphenol;ethane
CID 154662698
N'-[[3-(methoxymethyl)phenyl]methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79668545
N'-[(2,3-difluorophenyl)methyl]-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79659974
2-[(dimethylamino)methyl]-5-methoxyphenol
CID 18933640
2-[[2-(dimethylamino)ethyl-propylamino]methyl]-4-methoxyphenol
CID 82979025
5-methoxy-2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]phenol
CID 82978309
5-methoxy-2-propylphenol
CID 12836519
N-(3-amino-2,2-dimethylpropyl)-4-methoxy-N-propylbenzamide
CID 79667923

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol (CID 79668627) is 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol is CCCN(Cc1ccc(OC)cc1O)CC(C)(C)CN.
What is the InChIKey of 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol?
The InChIKey is CMPDAYKLEHFZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-8-18(12-16(2,3)11-17)10-13-6-7-14(20-4)9-15(13)19/h6-7,9,19H,5,8,10-12,17H2,1-4H3.
What are the key properties of 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol?
2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol has a molecular weight of 280.41 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-2,2-dimethylpropyl)-propylamino]methyl]-5-methoxyphenol is sourced from PubChem (CID 79668627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).