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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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).