N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine

C16H22ClN5O — CID 139005932

IUPACN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine
SMILESCC(NCC1(c2ccccc2Cl)CCOCC1)c1nnnn1C
InChIInChI=1S/C16H22ClN5O/c1-12(15-19-20-21-22(15)2)18-11-16(7-9-23-10-8-16)13-5-3-4-6-14(13)17/h3-6,12,18H,7-11H2,1-2H3
InChIKeyAMEFLAHAUXUJIL-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.26
Rot. Bonds5

About N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine

N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine (PubChem CID 139005932) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine
PubChem CID139005932
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC NameN-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine
SMILESCC(NCC1(c2ccccc2Cl)CCOCC1)c1nnnn1C
InChIInChI=1S/C16H22ClN5O/c1-12(15-19-20-21-22(15)2)18-11-16(7-9-23-10-8-16)13-5-3-4-6-14(13)17/h3-6,12,18H,7-11H2,1-2H3
InChIKeyAMEFLAHAUXUJIL-UHFFFAOYSA-N
XLogP2.26
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine?
The IUPAC name of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine (CID 139005932) is N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine.
What is the SMILES notation for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine?
The canonical SMILES for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine is CC(NCC1(c2ccccc2Cl)CCOCC1)c1nnnn1C.
What is the InChIKey of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine?
The InChIKey is AMEFLAHAUXUJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-12(15-19-20-21-22(15)2)18-11-16(7-9-23-10-8-16)13-5-3-4-6-14(13)17/h3-6,12,18H,7-11H2,1-2H3.
What are the key properties of N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine?
N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine has a molecular weight of 335.84 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-(1-methyltetrazol-5-yl)ethanamine is sourced from PubChem (CID 139005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).