N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline

C21H27N5O — CID 51697986

IUPACN-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline
SMILESCCc1cccc(C)c1-n1nnnc1[C@](C)(CC)Nc1ccccc1OC
InChIInChI=1S/C21H27N5O/c1-6-16-12-10-11-15(3)19(16)26-20(23-24-25-26)21(4,7-2)22-17-13-8-9-14-18(17)27-5/h8-14,22H,6-7H2,1-5H3/t21-/m0/s1
InChIKeyBNDOAFTZQSEZRO-NRFANRHFSA-N
MW365.48 g/mol
LogP4.28
Rot. Bonds7

About N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline

N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline (PubChem CID 51697986) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline.

Molecular Properties

Compound NameN-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline
PubChem CID51697986
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline
SMILESCCc1cccc(C)c1-n1nnnc1[C@](C)(CC)Nc1ccccc1OC
InChIInChI=1S/C21H27N5O/c1-6-16-12-10-11-15(3)19(16)26-20(23-24-25-26)21(4,7-2)22-17-13-8-9-14-18(17)27-5/h8-14,22H,6-7H2,1-5H3/t21-/m0/s1
InChIKeyBNDOAFTZQSEZRO-NRFANRHFSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-N-[2-[1-(2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 50812616
N-[(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2-methylaniline
CID 51697957
4-chloro-N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 4312416
4-bromo-N-[(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 98384187
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline
CID 3559515
N-[(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]propanamide
CID 99641717
N-[2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
CID 3907052
N'-(2-ethyl-6-methylphenyl)-N-(2-methoxyphenyl)ethane-1,2-diamine
CID 54810086
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N,N-dimethylbutan-2-amine
CID 7345033
N-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-2-methoxyaniline
CID 7637503
N-[1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084748
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 51697954

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline?
The IUPAC name of N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline (CID 51697986) is N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline.
What is the SMILES notation for N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline?
The canonical SMILES for N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline is CCc1cccc(C)c1-n1nnnc1[C@](C)(CC)Nc1ccccc1OC.
What is the InChIKey of N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline?
The InChIKey is BNDOAFTZQSEZRO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N5O/c1-6-16-12-10-11-15(3)19(16)26-20(23-24-25-26)21(4,7-2)22-17-13-8-9-14-18(17)27-5/h8-14,22H,6-7H2,1-5H3/t21-/m0/s1.
What are the key properties of N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline?
N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline has a molecular weight of 365.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]butan-2-yl]-2-methoxyaniline is sourced from PubChem (CID 51697986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).