N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride

C25H36ClN5O2 — CID 17333385

IUPACN-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1.Cl
InChIInChI=1S/C25H35N5O2.ClH/c1-4-5-6-7-8-9-16-26-18-21-12-15-23(24(17-21)31-3)32-19-25-27-28-29-30(25)22-13-10-20(2)11-14-22;/h10-15,17,26H,4-9,16,18-19H2,1-3H3;1H
InChIKeyFENHWTGGAJTXQR-UHFFFAOYSA-N
MW474.05 g/mol
LogP5.43
Rot. Bonds14

About N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride

N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride (PubChem CID 17333385) has the molecular formula C25H36ClN5O2 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
PubChem CID17333385
Molecular FormulaC25H36ClN5O2
Molecular Weight474.05 g/mol
Exact Mass473.26
IUPAC NameN-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1.Cl
InChIInChI=1S/C25H35N5O2.ClH/c1-4-5-6-7-8-9-16-26-18-21-12-15-23(24(17-21)31-3)32-19-25-27-28-29-30(25)22-13-10-20(2)11-14-22;/h10-15,17,26H,4-9,16,18-19H2,1-3H3;1H
InChIKeyFENHWTGGAJTXQR-UHFFFAOYSA-N
XLogP5.43
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17333348
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333359
1-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17333347
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]butan-2-amine
CID 4724822
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17212445
ethyl-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]azanium
CID 8638413
1-N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]tetrazole-1,5-diamine
CID 4727007
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]-1-phenylethanamine;hydrochloride
CID 17333338
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl-(2-methylpropyl)azanium
CID 8638419

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
The IUPAC name of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride (CID 17333385) is N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride is CCCCCCCCNCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1.Cl.
What is the InChIKey of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
The InChIKey is FENHWTGGAJTXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2.ClH/c1-4-5-6-7-8-9-16-26-18-21-12-15-23(24(17-21)31-3)32-19-25-27-28-29-30(25)22-13-10-20(2)11-14-22;/h10-15,17,26H,4-9,16,18-19H2,1-3H3;1H.
What are the key properties of N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride?
N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride has a molecular weight of 474.05 g/mol, XLogP of 5.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]methoxy]phenyl]methyl]octan-1-amine;hydrochloride is sourced from PubChem (CID 17333385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).