3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride

C21H28Cl2N6O2 — CID 17213946

IUPAC3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2nnnc2Oc2cccc(CNCCCN3CCOCC3)c2)cc1
InChIInChI=1S/C21H26N6O2.2ClH/c1-2-7-19(8-3-1)27-21(23-24-25-27)29-20-9-4-6-18(16-20)17-22-10-5-11-26-12-14-28-15-13-26;;/h1-4,6-9,16,22H,5,10-15,17H2;2*1H
InChIKeyVVNZPVDQNNMPLC-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.11
Rot. Bonds9

About 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride

3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride (PubChem CID 17213946) has the molecular formula C21H28Cl2N6O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride
PubChem CID17213946
Molecular FormulaC21H28Cl2N6O2
Molecular Weight467.40 g/mol
Exact Mass466.17
IUPAC Name3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2nnnc2Oc2cccc(CNCCCN3CCOCC3)c2)cc1
InChIInChI=1S/C21H26N6O2.2ClH/c1-2-7-19(8-3-1)27-21(23-24-25-27)29-20-9-4-6-18(16-20)17-22-10-5-11-26-12-14-28-15-13-26;;/h1-4,6-9,16,22H,5,10-15,17H2;2*1H
InChIKeyVVNZPVDQNNMPLC-UHFFFAOYSA-N
XLogP3.11
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206385
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine
CID 17206261
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17212372
N',N'-diethyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17216139
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 17206272
1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17206254
4-[[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]methyl]benzoic acid
CID 17206285
1-phenyl-2-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 17206286
N-[(2-methoxyphenyl)methyl]-1-[3-(1-phenyltetrazol-5-yl)oxyphenyl]methanamine;hydrochloride
CID 17206380
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cycloheptanamine
CID 17206293
3-methoxy-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;hydrochloride
CID 132902394
N'-(4-nitrophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethane-1,2-diamine
CID 17212362

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride?
The IUPAC name of 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride (CID 17213946) is 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride?
The canonical SMILES for 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride is Cl.Cl.c1ccc(-n2nnnc2Oc2cccc(CNCCCN3CCOCC3)c2)cc1.
What is the InChIKey of 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride?
The InChIKey is VVNZPVDQNNMPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2.2ClH/c1-2-7-19(8-3-1)27-21(23-24-25-27)29-20-9-4-6-18(16-20)17-22-10-5-11-26-12-14-28-15-13-26;;/h1-4,6-9,16,22H,5,10-15,17H2;2*1H.
What are the key properties of 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride?
3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride has a molecular weight of 467.40 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 17213946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).