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

C14H23NO3 — CID 103953106

IUPAC4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
SMILESCCCCCC(C)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H23NO3/c1-3-4-5-6-10(2)15-9-11-7-8-12(16)14(18)13(11)17/h7-8,10,15-18H,3-6,9H2,1-2H3
InChIKeyAKIMWYGWHXEIAO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.86
Rot. Bonds7

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

4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol (PubChem CID 103953106) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
PubChem CID103953106
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol
SMILESCCCCCC(C)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H23NO3/c1-3-4-5-6-10(2)15-9-11-7-8-12(16)14(18)13(11)17/h7-8,10,15-18H,3-6,9H2,1-2H3
InChIKeyAKIMWYGWHXEIAO-UHFFFAOYSA-N
XLogP2.86
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953204
4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
2-fluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 103784673
4-[(hexan-2-ylamino)methyl]benzene-1,2-diol
CID 62196921
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
CID 107730421
N-[(2-chlorophenyl)methyl]nonan-2-amine
CID 43129766
2,6-difluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 79831410
5-bromo-2-[(heptan-2-ylamino)methyl]aniline
CID 79713483
(2R)-N-benzylheptan-2-amine
CID 14923313
N-[(4-bromo-2-fluorophenyl)methyl]octan-2-amine
CID 43220783
(2R)-N-(naphthalen-1-ylmethyl)octan-2-amine
CID 7322198
2-[(6-methylheptan-2-ylamino)methyl]phenol
CID 43102859

Frequently Asked Questions

What is the IUPAC name of 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol (CID 103953106) is 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol is CCCCCC(C)NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol?
The InChIKey is AKIMWYGWHXEIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-4-5-6-10(2)15-9-11-7-8-12(16)14(18)13(11)17/h7-8,10,15-18H,3-6,9H2,1-2H3.
What are the key properties of 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol?
4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol has a molecular weight of 253.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(heptan-2-ylamino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).