4-[(hexan-2-ylamino)methyl]benzene-1,2-diol

C13H21NO2 — CID 62196921

IUPAC4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
SMILESCCCCC(C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO2/c1-3-4-5-10(2)14-9-11-6-7-12(15)13(16)8-11/h6-8,10,14-16H,3-5,9H2,1-2H3
InChIKeyIMPZWNYNDCTEKU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.77
Rot. Bonds6

About 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol

4-[(hexan-2-ylamino)methyl]benzene-1,2-diol (PubChem CID 62196921) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
PubChem CID62196921
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
SMILESCCCCC(C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO2/c1-3-4-5-10(2)14-9-11-6-7-12(15)13(16)8-11/h6-8,10,14-16H,3-5,9H2,1-2H3
InChIKeyIMPZWNYNDCTEKU-UHFFFAOYSA-N
XLogP2.77
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[(hexan-2-ylamino)methyl]phenol
CID 115722402
2-fluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 103784673
N-[(3-bromo-4-methylphenyl)methyl]hexan-2-amine
CID 105401470
2,6-difluoro-4-[(hexan-2-ylamino)methyl]phenol
CID 79891666
4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
CID 63843469
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
N-[(4-methoxyphenyl)methyl]hexan-2-amine
CID 43760039
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzene-1,2-diol
CID 113357899
N-[[3-(difluoromethyl)phenyl]methyl]hexan-2-amine
CID 115526455
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
N-[(4-ethoxyphenyl)methyl]hexan-2-amine
CID 62197866
N-[[4-(diethylaminomethyl)phenyl]methyl]hexan-2-amine
CID 43770019

Frequently Asked Questions

What is the IUPAC name of 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol (CID 62196921) is 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol is CCCCC(C)NCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol?
The InChIKey is IMPZWNYNDCTEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-5-10(2)14-9-11-6-7-12(15)13(16)8-11/h6-8,10,14-16H,3-5,9H2,1-2H3.
What are the key properties of 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol?
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol has a molecular weight of 223.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hexan-2-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 62196921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).