(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine

C19H23N5O — CID 51697961

IUPAC(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine
SMILESCC[C@](C)(NCc1ccccc1)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C19H23N5O/c1-4-19(2,20-14-15-8-6-5-7-9-15)18-21-22-23-24(18)16-10-12-17(25-3)13-11-16/h5-13,20H,4,14H2,1-3H3/t19-/m0/s1
InChIKeyBEQLWFCACYYJNI-IBGZPJMESA-N
MW337.43 g/mol
LogP3.09
Rot. Bonds7

About (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine

(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine (PubChem CID 51697961) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine
PubChem CID51697961
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine
SMILESCC[C@](C)(NCc1ccccc1)c1nnnn1-c1ccc(OC)cc1
InChIInChI=1S/C19H23N5O/c1-4-19(2,20-14-15-8-6-5-7-9-15)18-21-22-23-24(18)16-10-12-17(25-3)13-11-16/h5-13,20H,4,14H2,1-3H3/t19-/m0/s1
InChIKeyBEQLWFCACYYJNI-IBGZPJMESA-N
XLogP3.09
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2-methylaniline
CID 51697957
3,4-dimethoxy-N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]aniline
CID 51697954
(2R)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]-N-(furan-2-ylmethyl)butan-2-amine
CID 94086636
N-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086671
4-methoxy-N-[(2S)-2-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]butan-2-yl]aniline
CID 94086700
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
furan-2-yl-[4-[(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-yl]piperazin-1-yl]methanone
CID 94086673
N-(benzylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617756
bis[1-(4-methoxyphenyl)tetrazol-5-yl]methylidene-triphenyl-lambda5-phosphane
CID 15112704
N-methyl-2-(1-phenyltetrazol-5-yl)propan-2-amine
CID 53009736
N-benzyl-1,1-bis(4-methoxyphenyl)-1-phenylmethan(15N)amine
CID 11795851
N-[(2R)-2-(1-phenyltetrazol-5-yl)butan-2-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 94086664

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine?
The IUPAC name of (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine (CID 51697961) is (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine.
What is the SMILES notation for (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine?
The canonical SMILES for (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine is CC[C@](C)(NCc1ccccc1)c1nnnn1-c1ccc(OC)cc1.
What is the InChIKey of (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine?
The InChIKey is BEQLWFCACYYJNI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N5O/c1-4-19(2,20-14-15-8-6-5-7-9-15)18-21-22-23-24(18)16-10-12-17(25-3)13-11-16/h5-13,20H,4,14H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine?
(2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine has a molecular weight of 337.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]butan-2-amine is sourced from PubChem (CID 51697961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).