N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline

C21H27N5O — CID 3559515

IUPACN-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(C)(CC)c2nnnn2-c2c(C)cccc2C)cc1
InChIInChI=1S/C21H27N5O/c1-6-21(5,22-17-11-13-18(14-12-17)27-7-2)20-23-24-25-26(20)19-15(3)9-8-10-16(19)4/h8-14,22H,6-7H2,1-5H3
InChIKeyRDMXOOBZZQUUTL-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.42
Rot. Bonds7

About N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline

N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline (PubChem CID 3559515) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline
PubChem CID3559515
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline
SMILESCCOc1ccc(NC(C)(CC)c2nnnn2-c2c(C)cccc2C)cc1
InChIInChI=1S/C21H27N5O/c1-6-21(5,22-17-11-13-18(14-12-17)27-7-2)20-23-24-25-26(20)19-15(3)9-8-10-16(19)4/h8-14,22H,6-7H2,1-5H3
InChIKeyRDMXOOBZZQUUTL-UHFFFAOYSA-N
XLogP4.42
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.42
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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Related Compounds

4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 98384187
N-[(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]propanamide
CID 99641717
N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline
CID 51697986
N-[(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2-methylaniline
CID 51697957
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N,N-dimethylbutan-2-amine
CID 7345033
N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 7082499
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 51697954
N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
CID 94086714
4-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]morpholine
CID 51695117
N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086671
N-[(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-N-phenylnitrous amide
CID 7335945
N,N-dibenzyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-amine
CID 3115374

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline?
The IUPAC name of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline (CID 3559515) is N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline.
What is the SMILES notation for N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline?
The canonical SMILES for N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline is CCOc1ccc(NC(C)(CC)c2nnnn2-c2c(C)cccc2C)cc1.
What is the InChIKey of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline?
The InChIKey is RDMXOOBZZQUUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-6-21(5,22-17-11-13-18(14-12-17)27-7-2)20-23-24-25-26(20)19-15(3)9-8-10-16(19)4/h8-14,22H,6-7H2,1-5H3.
What are the key properties of N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline?
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline has a molecular weight of 365.48 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline is sourced from PubChem (CID 3559515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).