2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol

C16H20N2O2 — CID 170875368

IUPAC2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol
SMILESNCC(c1ccccc1O)C(CN)c1ccccc1O
InChIInChI=1S/C16H20N2O2/c17-9-13(11-5-1-3-7-15(11)19)14(10-18)12-6-2-4-8-16(12)20/h1-8,13-14,19-20H,9-10,17-18H2
InChIKeyUWLILGBREWRBCL-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.88
Rot. Bonds5

About 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol

2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol (PubChem CID 170875368) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol.

Molecular Properties

Compound Name2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol
PubChem CID170875368
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol
SMILESNCC(c1ccccc1O)C(CN)c1ccccc1O
InChIInChI=1S/C16H20N2O2/c17-9-13(11-5-1-3-7-15(11)19)14(10-18)12-6-2-4-8-16(12)20/h1-8,13-14,19-20H,9-10,17-18H2
InChIKeyUWLILGBREWRBCL-UHFFFAOYSA-N
XLogP1.88
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3028046
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2-(1,1-difluoro-3-hydroxypropan-2-yl)phenol
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2-[1-amino-3-(methylamino)propan-2-yl]phenol
CID 20546109
2-(1-amino-2-fluoroethyl)phenol
CID 83815442
2-(difluoromethyl)phenol
CID 21386914
2-[2-chloro-1-(2-hydroxyphenyl)ethyl]phenol
CID 21256259
2-(1,6-diaminohexyl)phenol
CID 19366084
2-(aminomethyl)-4-(2-hydroxyphenyl)pentanoic acid
CID 69269941
2-[2-amino-1-[bis(2-methoxyethyl)amino]ethyl]phenol
CID 82042898
2-[(1R)-2-amino-1-[1-(hydroxymethyl)cyclopentyl]ethyl]phenol
CID 125454175

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol?
The IUPAC name of 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol (CID 170875368) is 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol.
What is the SMILES notation for 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol?
The canonical SMILES for 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol is NCC(c1ccccc1O)C(CN)c1ccccc1O.
What is the InChIKey of 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol?
The InChIKey is UWLILGBREWRBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-9-13(11-5-1-3-7-15(11)19)14(10-18)12-6-2-4-8-16(12)20/h1-8,13-14,19-20H,9-10,17-18H2.
What are the key properties of 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol?
2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol has a molecular weight of 272.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-diamino-3-(2-hydroxyphenyl)butan-2-yl]phenol is sourced from PubChem (CID 170875368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).