1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride

C20H31ClN2O2 — CID 44531443

IUPAC1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCC(C)NCc1c(O)ccc2c(CNC(C)CC)c(O)ccc12.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-5-13(3)21-11-17-15-7-10-20(24)18(12-22-14(4)6-2)16(15)8-9-19(17)23;/h7-10,13-14,21-24H,5-6,11-12H2,1-4H3;1H
InChIKeyLZJNADMMAJULBQ-UHFFFAOYSA-N
MW366.93 g/mol
LogP4.45
Rot. Bonds8

About 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride

1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride (PubChem CID 44531443) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride.

Molecular Properties

Compound Name1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride
PubChem CID44531443
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCC(C)NCc1c(O)ccc2c(CNC(C)CC)c(O)ccc12.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-5-13(3)21-11-17-15-7-10-20(24)18(12-22-14(4)6-2)16(15)8-9-19(17)23;/h7-10,13-14,21-24H,5-6,11-12H2,1-4H3;1H
InChIKeyLZJNADMMAJULBQ-UHFFFAOYSA-N
XLogP4.45
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The IUPAC name of 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride (CID 44531443) is 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride.
What is the SMILES notation for 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The canonical SMILES for 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride is CCC(C)NCc1c(O)ccc2c(CNC(C)CC)c(O)ccc12.Cl.
What is the InChIKey of 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The InChIKey is LZJNADMMAJULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.ClH/c1-5-13(3)21-11-17-15-7-10-20(24)18(12-22-14(4)6-2)16(15)8-9-19(17)23;/h7-10,13-14,21-24H,5-6,11-12H2,1-4H3;1H.
What are the key properties of 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride has a molecular weight of 366.93 g/mol, XLogP of 4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(butan-2-ylamino)methyl]naphthalene-2,6-diol;hydrochloride is sourced from PubChem (CID 44531443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).