N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride

C22H30ClN5O2 — CID 17212445

IUPACN-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C22H29N5O2.ClH/c1-3-4-5-6-10-15-23-17-18-13-14-20(21(16-18)28-2)29-22-24-25-26-27(22)19-11-8-7-9-12-19;/h7-9,11-14,16,23H,3-6,10,15,17H2,1-2H3;1H
InChIKeyPOAICYPEEIZMBK-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.95
Rot. Bonds12

About N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride

N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride (PubChem CID 17212445) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
PubChem CID17212445
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC NameN-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C22H29N5O2.ClH/c1-3-4-5-6-10-15-23-17-18-13-14-20(21(16-18)28-2)29-22-24-25-26-27(22)19-11-8-7-9-12-19;/h7-9,11-14,16,23H,3-6,10,15,17H2,1-2H3;1H
InChIKeyPOAICYPEEIZMBK-UHFFFAOYSA-N
XLogP4.95
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.95
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-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206350
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206363
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17216172
2-(4-methoxyphenyl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17212453
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17209516
N-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206226
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 17206223
2-(1H-indol-3-yl)-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206368
N-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine
CID 17206227
N',N'-dibutyl-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propane-1,3-diamine
CID 17214885
3-imidazol-1-yl-N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17212470
N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17206314

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride (CID 17212445) is N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1.Cl.
What is the InChIKey of N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride?
The InChIKey is POAICYPEEIZMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.ClH/c1-3-4-5-6-10-15-23-17-18-13-14-20(21(16-18)28-2)29-22-24-25-26-27(22)19-11-8-7-9-12-19;/h7-9,11-14,16,23H,3-6,10,15,17H2,1-2H3;1H.
What are the key properties of N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride?
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 4.95, 12 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-phenyltetrazol-5-yl)oxyphenyl]methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17212445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).