1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride

C22H35ClN2O2 — CID 44531436

IUPAC1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCC(CC)NCc1c(O)ccc2c(CNC(CC)CC)c(O)ccc12.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-5-15(6-2)23-13-19-17-9-12-22(26)20(14-24-16(7-3)8-4)18(17)10-11-21(19)25;/h9-12,15-16,23-26H,5-8,13-14H2,1-4H3;1H
InChIKeyHPFFKAKLTCEZJA-UHFFFAOYSA-N
MW394.99 g/mol
LogP5.23
Rot. Bonds10

About 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride

1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride (PubChem CID 44531436) has the molecular formula C22H35ClN2O2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride.

Molecular Properties

Compound Name1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride
PubChem CID44531436
Molecular FormulaC22H35ClN2O2
Molecular Weight394.99 g/mol
Exact Mass394.24
IUPAC Name1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCC(CC)NCc1c(O)ccc2c(CNC(CC)CC)c(O)ccc12.Cl
InChIInChI=1S/C22H34N2O2.ClH/c1-5-15(6-2)23-13-19-17-9-12-22(26)20(14-24-16(7-3)8-4)18(17)10-11-21(19)25;/h9-12,15-16,23-26H,5-8,13-14H2,1-4H3;1H
InChIKeyHPFFKAKLTCEZJA-UHFFFAOYSA-N
XLogP5.23
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.99
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 223180
1-(1-Piperidinylmethyl)-2-naphthalenol
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CID 23616896
1,2,3,4-Tetrahydro-benzo[h]isoquinolin-8-ol
CID 9990355
1-(Aminomethyl)naphthalen-2-ol
CID 241200
1-{[Benzyl(methyl)amino]methyl}-2-naphthol
CID 577695
GNF-Pf-5310
CID 241056
N-[(2-hydroxy-1-naphthyl)(phenyl)methyl]butanamide
CID 2841424
N-[(2-Hydroxy-naphthalen-1-yl)-phenyl-methyl]-3-methyl-butyramide
CID 2928633
N-[(2-hydroxy-1-naphthyl)(4-isopropylphenyl)methyl]acetamide
CID 3136143
N-[(2-Hydroxy-1-naphthalenyl)phenylmethyl]acetamide
CID 220658

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The IUPAC name of 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride (CID 44531436) is 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride.
What is the SMILES notation for 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The canonical SMILES for 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride is CCC(CC)NCc1c(O)ccc2c(CNC(CC)CC)c(O)ccc12.Cl.
What is the InChIKey of 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The InChIKey is HPFFKAKLTCEZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2.ClH/c1-5-15(6-2)23-13-19-17-9-12-22(26)20(14-24-16(7-3)8-4)18(17)10-11-21(19)25;/h9-12,15-16,23-26H,5-8,13-14H2,1-4H3;1H.
What are the key properties of 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride?
1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride has a molecular weight of 394.99 g/mol, XLogP of 5.23, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(pentan-3-ylamino)methyl]naphthalene-2,6-diol;hydrochloride is sourced from PubChem (CID 44531436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).