(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

C18H20BrClN6 — CID 120761384

IUPAC(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2nnnn2-c2ccccc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19BrN6.ClH/c19-15-8-4-5-9-17(15)25-18(21-22-23-25)12-24-10-14(16(20)11-24)13-6-2-1-3-7-13;/h1-9,14,16H,10-12,20H2;1H/t14-,16+;/m0./s1
InChIKeyKNRFIHPKQQXARH-KUARMEPBSA-N
MW435.76 g/mol
LogP2.77
Rot. Bonds4

About (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride

(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (PubChem CID 120761384) has the molecular formula C18H20BrClN6 and a molecular weight of 435.76 g/mol. Its IUPAC name is (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
PubChem CID120761384
Molecular FormulaC18H20BrClN6
Molecular Weight435.76 g/mol
Exact Mass434.06
IUPAC Name(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2nnnn2-c2ccccc2Br)C[C@H]1c1ccccc1
InChIInChI=1S/C18H19BrN6.ClH/c19-15-8-4-5-9-17(15)25-18(21-22-23-25)12-24-10-14(16(20)11-24)13-6-2-1-3-7-13;/h1-9,14,16H,10-12,20H2;1H/t14-,16+;/m0./s1
InChIKeyKNRFIHPKQQXARH-KUARMEPBSA-N
XLogP2.77
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.76
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120761550
(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761195
1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775540
[(3R,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120759454
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
[1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120772790
(3S,4R)-1-[(2-bromo-4-fluorophenyl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761348
(3S,4R)-4-phenyl-1-[(1-phenylimidazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120846762
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
(3S,4R)-1-[(5-bromothiophen-3-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760875
(3R,4S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410432

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride (CID 120761384) is (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2nnnn2-c2ccccc2Br)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
The InChIKey is KNRFIHPKQQXARH-KUARMEPBSA-N. The full InChI is InChI=1S/C18H19BrN6.ClH/c19-15-8-4-5-9-17(15)25-18(21-22-23-25)12-24-10-14(16(20)11-24)13-6-2-1-3-7-13;/h1-9,14,16H,10-12,20H2;1H/t14-,16+;/m0./s1.
What are the key properties of (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride?
(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride has a molecular weight of 435.76 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120761384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).