1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride

C18H27ClN2O2 — CID 44531458

IUPAC1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride
SMILESCCCNCc1c(O)ccc2c(CNCCC)c(O)ccc12.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-3-9-19-11-15-13-5-8-18(22)16(12-20-10-4-2)14(13)6-7-17(15)21;/h5-8,19-22H,3-4,9-12H2,1-2H3;1H
InChIKeyGYRJMMDHIXWSPV-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.67
Rot. Bonds8

About 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride

1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride (PubChem CID 44531458) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride.

Molecular Properties

Compound Name1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride
PubChem CID44531458
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride
SMILESCCCNCc1c(O)ccc2c(CNCCC)c(O)ccc12.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-3-9-19-11-15-13-5-8-18(22)16(12-20-10-4-2)14(13)6-7-17(15)21;/h5-8,19-22H,3-4,9-12H2,1-2H3;1H
InChIKeyGYRJMMDHIXWSPV-UHFFFAOYSA-N
XLogP3.67
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride?
The IUPAC name of 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride (CID 44531458) is 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride.
What is the SMILES notation for 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride?
The canonical SMILES for 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride is CCCNCc1c(O)ccc2c(CNCCC)c(O)ccc12.Cl.
What is the InChIKey of 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride?
The InChIKey is GYRJMMDHIXWSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-3-9-19-11-15-13-5-8-18(22)16(12-20-10-4-2)14(13)6-7-17(15)21;/h5-8,19-22H,3-4,9-12H2,1-2H3;1H.
What are the key properties of 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride?
1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(propylaminomethyl)naphthalene-2,6-diol;hydrochloride is sourced from PubChem (CID 44531458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).