4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol

C13H21NO2 — CID 177492120

IUPAC4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol
SMILESCCC(NCC(C)C)c1ccc(O)cc1O
InChIInChI=1S/C13H21NO2/c1-4-12(14-8-9(2)3)11-6-5-10(15)7-13(11)16/h5-7,9,12,14-16H,4,8H2,1-3H3
InChIKeyNJHXRHGFCPFYAV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.79
Rot. Bonds5

About 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol

4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol (PubChem CID 177492120) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol
PubChem CID177492120
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol
SMILESCCC(NCC(C)C)c1ccc(O)cc1O
InChIInChI=1S/C13H21NO2/c1-4-12(14-8-9(2)3)11-6-5-10(15)7-13(11)16/h5-7,9,12,14-16H,4,8H2,1-3H3
InChIKeyNJHXRHGFCPFYAV-UHFFFAOYSA-N
XLogP2.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol
CID 177411598
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
4-(2,6-dimethylheptan-4-yl)benzene-1,3-diol
CID 25177607
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
2-[1-[4-hydroxy-2-(2,4,6-trihydroxyphenyl)phenyl]propylamino]acetic acid
CID 140533928
4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol
CID 114099388
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
3-[1-(2,4-dihydroxyphenyl)ethylamino]-2-methylpropanenitrile
CID 62648148
N-[1-(2,5-dimethoxyphenyl)propyl]-2-methylpropan-1-amine
CID 133148384
4-[1-(pent-1-yn-3-ylamino)ethyl]benzene-1,3-diol
CID 106225205

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol (CID 177492120) is 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol is CCC(NCC(C)C)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol?
The InChIKey is NJHXRHGFCPFYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-12(14-8-9(2)3)11-6-5-10(15)7-13(11)16/h5-7,9,12,14-16H,4,8H2,1-3H3.
What are the key properties of 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol?
4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol has a molecular weight of 223.32 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylpropylamino)propyl]benzene-1,3-diol is sourced from PubChem (CID 177492120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).