N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline

C18H20ClN5 — CID 7082499

IUPACN-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccccc1)c1nnnn1-c1cc(Cl)ccc1C
InChIInChI=1S/C18H20ClN5/c1-4-18(3,20-15-8-6-5-7-9-15)17-21-22-23-24(17)16-12-14(19)11-10-13(16)2/h5-12,20H,4H2,1-3H3/t18-/m0/s1
InChIKeyWAOXLRDKINNHQB-SFHVURJKSA-N
MW341.85 g/mol
LogP4.36
Rot. Bonds5

About N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline

N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline (PubChem CID 7082499) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline.

Molecular Properties

Compound NameN-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline
PubChem CID7082499
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC NameN-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline
SMILESCC[C@](C)(Nc1ccccc1)c1nnnn1-c1cc(Cl)ccc1C
InChIInChI=1S/C18H20ClN5/c1-4-18(3,20-15-8-6-5-7-9-15)17-21-22-23-24(17)16-12-14(19)11-10-13(16)2/h5-12,20H,4H2,1-3H3/t18-/m0/s1
InChIKeyWAOXLRDKINNHQB-SFHVURJKSA-N
XLogP4.36
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(2R)-2-[1-[(E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]tetrazol-5-yl]butan-2-yl]aniline
CID 7153246
2-methoxy-N-[2-[1-(2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 50812616
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]butan-2-yl]-4-ethoxyaniline
CID 3559515
N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086664
N-[(2S)-2-[1-(4-methylphenyl)tetrazol-5-yl]butan-2-yl]-3-(trifluoromethyl)aniline
CID 94086714
N-[(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2-methylaniline
CID 51697957
4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
CID 94086700
5-[dichloro-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-1-(2-methylphenyl)tetrazole
CID 3093546
N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]propan-2-amine
CID 53009733
N-[2-[1-(2-methylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline
CID 50812558

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The IUPAC name of N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline (CID 7082499) is N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline.
What is the SMILES notation for N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The canonical SMILES for N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline is CC[C@](C)(Nc1ccccc1)c1nnnn1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
The InChIKey is WAOXLRDKINNHQB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-4-18(3,20-15-8-6-5-7-9-15)17-21-22-23-24(17)16-12-14(19)11-10-13(16)2/h5-12,20H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline?
N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline has a molecular weight of 341.85 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[1-(5-chloro-2-methylphenyl)tetrazol-5-yl]butan-2-yl]aniline is sourced from PubChem (CID 7082499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).