4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol

C13H22N2O — CID 83930403

IUPAC4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol
SMILESCC(c1ccc(O)cc1)C(C)C(CN)CN
InChIInChI=1S/C13H22N2O/c1-9(10(2)12(7-14)8-15)11-3-5-13(16)6-4-11/h3-6,9-10,12,16H,7-8,14-15H2,1-2H3
InChIKeyPIJWFSLWDLKHRF-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.67
Rot. Bonds5

About 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol

4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol (PubChem CID 83930403) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol.

Molecular Properties

Compound Name4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol
PubChem CID83930403
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol
SMILESCC(c1ccc(O)cc1)C(C)C(CN)CN
InChIInChI=1S/C13H22N2O/c1-9(10(2)12(7-14)8-15)11-3-5-13(16)6-4-11/h3-6,9-10,12,16H,7-8,14-15H2,1-2H3
InChIKeyPIJWFSLWDLKHRF-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine
CID 83928445
2-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]propane-1,3-diamine
CID 83931757
bis(4-[3-(4-hydroxyphenyl)butan-2-yl]phenol);phenol
CID 161418686
2-(3-pyridin-3-ylbutan-2-yl)propane-1,3-diamine
CID 83929792
2-[1-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 83930930
3-(4-hydroxyphenyl)-2-methylbutanethioamide
CID 83930398
4-[1-(4-hydroxyphenyl)ethyl]phenol
CID 608116
diethyl 2-[1-(4-hydroxyphenyl)ethyl]propanedioate
CID 10265664
4-[4-amino-3-(aminomethyl)butan-2-yl]-2-methylphenol
CID 83922958
CID 174824648
CID 174824648
4-[(1R)-1-aminoethyl]phenol;hydrochloride
CID 127264624
(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol
CID 99963418

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol?
The IUPAC name of 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol (CID 83930403) is 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol.
What is the SMILES notation for 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol?
The canonical SMILES for 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol is CC(c1ccc(O)cc1)C(C)C(CN)CN.
What is the InChIKey of 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol?
The InChIKey is PIJWFSLWDLKHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(10(2)12(7-14)8-15)11-3-5-13(16)6-4-11/h3-6,9-10,12,16H,7-8,14-15H2,1-2H3.
What are the key properties of 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol?
4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol has a molecular weight of 222.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol is sourced from PubChem (CID 83930403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).