(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride

C18H21ClN6 — CID 120761550

IUPAC(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2nnnn2-c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N6.ClH/c19-17-12-23(11-16(17)14-7-3-1-4-8-14)13-18-20-21-22-24(18)15-9-5-2-6-10-15;/h1-10,16-17H,11-13,19H2;1H/t16-,17+;/m0./s1
InChIKeyPOVNDHOLDUUYNW-MCJVGQIASA-N
MW356.86 g/mol
LogP2.01
Rot. Bonds4

About (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride

(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120761550) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120761550
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CN(Cc2nnnn2-c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H20N6.ClH/c19-17-12-23(11-16(17)14-7-3-1-4-8-14)13-18-20-21-22-24(18)15-9-5-2-6-10-15;/h1-10,16-17H,11-13,19H2;1H/t16-,17+;/m0./s1
InChIKeyPOVNDHOLDUUYNW-MCJVGQIASA-N
XLogP2.01
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120759454
(3S,4R)-1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761195
(3S,4R)-1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120761384
(3R,4S)-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410432
(3S,4R)-4-phenyl-1-[(1-phenylimidazol-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120846762
(3S,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120761506
(3S,4R)-4-phenyl-1-[(2-phenyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770504
N-methyl-1-[(1-phenyltetrazol-5-yl)methyl]piperidin-3-amine;hydrochloride
CID 119920301
3,3-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]piperidin-4-amine
CID 120775351
(3S,4R)-4-phenyl-1-(thiadiazol-4-ylmethyl)pyrrolidin-3-amine
CID 120769866
(3S,4R)-1-[(1-methylbenzotriazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770389
(3S,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770086

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride (CID 120761550) is (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CN(Cc2nnnn2-c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is POVNDHOLDUUYNW-MCJVGQIASA-N. The full InChI is InChI=1S/C18H20N6.ClH/c19-17-12-23(11-16(17)14-7-3-1-4-8-14)13-18-20-21-22-24(18)15-9-5-2-6-10-15;/h1-10,16-17H,11-13,19H2;1H/t16-,17+;/m0./s1.
What are the key properties of (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 356.86 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-phenyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120761550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).