N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline

C13H14N6 — CID 62133138

IUPACN-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCn1cccc1CNc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C13H14N6/c1-19-7-3-6-12(19)9-14-11-5-2-4-10(8-11)13-15-17-18-16-13/h2-8,14H,9H2,1H3,(H,15,16,17,18)
InChIKeyNTXURCUPNXKKMM-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.82
Rot. Bonds4

About N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline

N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline (PubChem CID 62133138) has the molecular formula C13H14N6 and a molecular weight of 254.30 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
PubChem CID62133138
Molecular FormulaC13H14N6
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline
SMILESCn1cccc1CNc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C13H14N6/c1-19-7-3-6-12(19)9-14-11-5-2-4-10(8-11)13-15-17-18-16-13/h2-8,14H,9H2,1H3,(H,15,16,17,18)
InChIKeyNTXURCUPNXKKMM-UHFFFAOYSA-N
XLogP1.82
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline (CID 62133138) is N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline is Cn1cccc1CNc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
The InChIKey is NTXURCUPNXKKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6/c1-19-7-3-6-12(19)9-14-11-5-2-4-10(8-11)13-15-17-18-16-13/h2-8,14H,9H2,1H3,(H,15,16,17,18).
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline?
N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline has a molecular weight of 254.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-3-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 62133138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).