1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride

C11H15Cl2N3O2 — CID 119917489

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H14ClN3O2.ClH/c12-9-1-2-11(15(16)17)8(5-9)6-14-4-3-10(13)7-14;/h1-2,5,10H,3-4,6-7,13H2;1H
InChIKeyKFYHZEXGAJUZFY-UHFFFAOYSA-N
MW292.17 g/mol
LogP2.20
Rot. Bonds3

About 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride

1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119917489) has the molecular formula C11H15Cl2N3O2 and a molecular weight of 292.17 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119917489
Molecular FormulaC11H15Cl2N3O2
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H14ClN3O2.ClH/c12-9-1-2-11(15(16)17)8(5-9)6-14-4-3-10(13)7-14;/h1-2,5,10H,3-4,6-7,13H2;1H
InChIKeyKFYHZEXGAJUZFY-UHFFFAOYSA-N
XLogP2.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 52.20
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

1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
(3R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidin-3-amine
CID 119905432
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 119917489) is 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.NC1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is KFYHZEXGAJUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2.ClH/c12-9-1-2-11(15(16)17)8(5-9)6-14-4-3-10(13)7-14;/h1-2,5,10H,3-4,6-7,13H2;1H.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride?
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 292.17 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119917489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).