N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline

C12H17N5O — CID 54908824

IUPACN-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline
SMILESCCCn1nnnc1COc1ccc(NC)cc1
InChIInChI=1S/C12H17N5O/c1-3-8-17-12(14-15-16-17)9-18-11-6-4-10(13-2)5-7-11/h4-7,13H,3,8-9H2,1-2H3
InChIKeyYFFQUSHOWHKZRN-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.70
Rot. Bonds6

About N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline

N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline (PubChem CID 54908824) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline.

Molecular Properties

Compound NameN-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline
PubChem CID54908824
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC NameN-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline
SMILESCCCn1nnnc1COc1ccc(NC)cc1
InChIInChI=1S/C12H17N5O/c1-3-8-17-12(14-15-16-17)9-18-11-6-4-10(13-2)5-7-11/h4-7,13H,3,8-9H2,1-2H3
InChIKeyYFFQUSHOWHKZRN-UHFFFAOYSA-N
XLogP1.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline?
The IUPAC name of N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline (CID 54908824) is N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline.
What is the SMILES notation for N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline?
The canonical SMILES for N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline is CCCn1nnnc1COc1ccc(NC)cc1.
What is the InChIKey of N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline?
The InChIKey is YFFQUSHOWHKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-3-8-17-12(14-15-16-17)9-18-11-6-4-10(13-2)5-7-11/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline?
N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline has a molecular weight of 247.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(1-propyltetrazol-5-yl)methoxy]aniline is sourced from PubChem (CID 54908824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).