4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol

C13H22N2O — CID 83922952

IUPAC4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol
SMILESCc1cc(CC(C)C(CN)CN)ccc1O
InChIInChI=1S/C13H22N2O/c1-9(12(7-14)8-15)5-11-3-4-13(16)10(2)6-11/h3-4,6,9,12,16H,5,7-8,14-15H2,1-2H3
InChIKeyBQWYNIJDXNCMPN-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.41
Rot. Bonds5

About 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol

4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol (PubChem CID 83922952) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol.

Molecular Properties

Compound Name4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol
PubChem CID83922952
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol
SMILESCc1cc(CC(C)C(CN)CN)ccc1O
InChIInChI=1S/C13H22N2O/c1-9(12(7-14)8-15)5-11-3-4-13(16)10(2)6-11/h3-4,6,9,12,16H,5,7-8,14-15H2,1-2H3
InChIKeyBQWYNIJDXNCMPN-UHFFFAOYSA-N
XLogP1.41
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]propane-1,3-diamine
CID 83939168
4-(2-amino-4-methylpentyl)-2-methylphenol
CID 178163187
4-[2-[4-[1-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propyl]-2-methylphenol
CID 172761768
4-[4-amino-3-(aminomethyl)butan-2-yl]-2-methylphenol
CID 83922958
4-[(2R,3R)-3-[(4-hydroxy-3-methylphenyl)methyl]-2-propylhexyl]-2-methylphenol
CID 121339044
4-(4-hydroxy-3-methylphenyl)-3-methylbutan-2-one
CID 58867976
2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-2-yl]propane-1,3-diamine
CID 83931724
2-amino-3-(4-hydroxy-3-methylphenyl)propanamide
CID 90701123
4-(aminooxymethyl)-2-methylphenol
CID 117276023
5-(4-hydroxy-3-methylphenyl)-4-methylpentan-2-one
CID 83922980
2-amino-3-(4-hydroxy-3-methylphenyl)propanenitrile;ethane
CID 142227423
2-methyl-4-[(Z)-2-methylhex-3-enyl]phenol
CID 83923027

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol?
The IUPAC name of 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol (CID 83922952) is 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol.
What is the SMILES notation for 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol?
The canonical SMILES for 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol is Cc1cc(CC(C)C(CN)CN)ccc1O.
What is the InChIKey of 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol?
The InChIKey is BQWYNIJDXNCMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(12(7-14)8-15)5-11-3-4-13(16)10(2)6-11/h3-4,6,9,12,16H,5,7-8,14-15H2,1-2H3.
What are the key properties of 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol?
4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol has a molecular weight of 222.33 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(aminomethyl)-2-methylbutyl]-2-methylphenol is sourced from PubChem (CID 83922952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).