4-[(heptan-2-ylamino)methyl]benzene-1,3-diol

C14H23NO2 — CID 43572707

IUPAC4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
SMILESCCCCCC(C)NCc1ccc(O)cc1O
InChIInChI=1S/C14H23NO2/c1-3-4-5-6-11(2)15-10-12-7-8-13(16)9-14(12)17/h7-9,11,15-17H,3-6,10H2,1-2H3
InChIKeyKQMCNICJUGZVFZ-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.16
Rot. Bonds7

About 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol

4-[(heptan-2-ylamino)methyl]benzene-1,3-diol (PubChem CID 43572707) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
PubChem CID43572707
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
SMILESCCCCCC(C)NCc1ccc(O)cc1O
InChIInChI=1S/C14H23NO2/c1-3-4-5-6-11(2)15-10-12-7-8-13(16)9-14(12)17/h7-9,11,15-17H,3-6,10H2,1-2H3
InChIKeyKQMCNICJUGZVFZ-UHFFFAOYSA-N
XLogP3.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953106
4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
CID 115640024
2-fluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 103784673
4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 63989718
N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
CID 43220783
2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 79831410
N-[(2-chlorophenyl)methyl]nonan-2-amine
CID 43129766
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol
CID 43695780
N-[(5-fluoro-2-methylphenyl)methyl]octan-2-amine
CID 105370909
5-bromo-2-[(heptan-2-ylamino)methyl]aniline
CID 79713483
(2R)-N-benzylheptan-2-amine
CID 14923313
4-tricosylbenzene-1,3-diol
CID 101133990

Frequently Asked Questions

What is the IUPAC name of 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol (CID 43572707) is 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol is CCCCCC(C)NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol?
The InChIKey is KQMCNICJUGZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-4-5-6-11(2)15-10-12-7-8-13(16)9-14(12)17/h7-9,11,15-17H,3-6,10H2,1-2H3.
What are the key properties of 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol?
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol has a molecular weight of 237.34 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptan-2-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43572707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).