(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride

C14H22ClN3O2 — CID 75509507

IUPAC(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCC(C)c1ccc(CN2CC[C@@H](N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-10(2)13-4-3-11(7-14(13)17(18)19)8-16-6-5-12(15)9-16;/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3;1H/t12-;/m1./s1
InChIKeyLOSYZHDOZZATTD-UTONKHPSSA-N
MW299.80 g/mol
LogP2.67
Rot. Bonds4

About (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride

(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 75509507) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID75509507
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCC(C)c1ccc(CN2CC[C@@H](N)C2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H21N3O2.ClH/c1-10(2)13-4-3-11(7-14(13)17(18)19)8-16-6-5-12(15)9-16;/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3;1H/t12-;/m1./s1
InChIKeyLOSYZHDOZZATTD-UTONKHPSSA-N
XLogP2.67
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 120909313
1-[1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967908
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
[4-[(3-ethylpyrrolidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 113418785
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
(3S,5S)-5-(hydroxymethyl)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 155949987
(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905330
1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917475
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 75509507) is (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride is CC(C)c1ccc(CN2CC[C@@H](N)C2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is LOSYZHDOZZATTD-UTONKHPSSA-N. The full InChI is InChI=1S/C14H21N3O2.ClH/c1-10(2)13-4-3-11(7-14(13)17(18)19)8-16-6-5-12(15)9-16;/h3-4,7,10,12H,5-6,8-9,15H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
(3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 75509507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).