4,7-diaminoheptyl 2-hydroxybenzoate

C14H22N2O3 — CID 67177128

IUPAC4,7-diaminoheptyl 2-hydroxybenzoate
SMILESNCCCC(N)CCCOC(=O)c1ccccc1O
InChIInChI=1S/C14H22N2O3/c15-9-3-5-11(16)6-4-10-19-14(18)12-7-1-2-8-13(12)17/h1-2,7-8,11,17H,3-6,9-10,15-16H2
InChIKeyRNFPVCRGCBDWDO-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.40
Rot. Bonds8

About 4,7-diaminoheptyl 2-hydroxybenzoate

4,7-diaminoheptyl 2-hydroxybenzoate (PubChem CID 67177128) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4,7-diaminoheptyl 2-hydroxybenzoate.

Molecular Properties

Compound Name4,7-diaminoheptyl 2-hydroxybenzoate
PubChem CID67177128
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4,7-diaminoheptyl 2-hydroxybenzoate
SMILESNCCCC(N)CCCOC(=O)c1ccccc1O
InChIInChI=1S/C14H22N2O3/c15-9-3-5-11(16)6-4-10-19-14(18)12-7-1-2-8-13(12)17/h1-2,7-8,11,17H,3-6,9-10,15-16H2
InChIKeyRNFPVCRGCBDWDO-UHFFFAOYSA-N
XLogP1.40
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,7-diaminoheptan-1-ol;2-hydroxybenzoic acid
CID 86076026
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
2-chloroethyl 2-hydroxybenzoate
CID 13052757
2-fluoroethyl 2-hydroxybenzoate
CID 158044446
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
2-O-(3-aminopropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 174794063
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991

Frequently Asked Questions

What is the IUPAC name of 4,7-diaminoheptyl 2-hydroxybenzoate?
The IUPAC name of 4,7-diaminoheptyl 2-hydroxybenzoate (CID 67177128) is 4,7-diaminoheptyl 2-hydroxybenzoate.
What is the SMILES notation for 4,7-diaminoheptyl 2-hydroxybenzoate?
The canonical SMILES for 4,7-diaminoheptyl 2-hydroxybenzoate is NCCCC(N)CCCOC(=O)c1ccccc1O.
What is the InChIKey of 4,7-diaminoheptyl 2-hydroxybenzoate?
The InChIKey is RNFPVCRGCBDWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c15-9-3-5-11(16)6-4-10-19-14(18)12-7-1-2-8-13(12)17/h1-2,7-8,11,17H,3-6,9-10,15-16H2.
What are the key properties of 4,7-diaminoheptyl 2-hydroxybenzoate?
4,7-diaminoheptyl 2-hydroxybenzoate has a molecular weight of 266.34 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptyl 2-hydroxybenzoate is sourced from PubChem (CID 67177128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).