1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine

C13H18ClN3O2 — CID 103976475

IUPAC1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H18ClN3O2/c1-9(15)10-4-5-16(7-10)8-11-2-3-12(17(18)19)6-13(11)14/h2-3,6,9-10H,4-5,7-8,15H2,1H3
InChIKeyAWTWRFCFWFDKIH-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.42
Rot. Bonds4

About 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine

1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine (PubChem CID 103976475) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
PubChem CID103976475
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H18ClN3O2/c1-9(15)10-4-5-16(7-10)8-11-2-3-12(17(18)19)6-13(11)14/h2-3,6,9-10H,4-5,7-8,15H2,1H3
InChIKeyAWTWRFCFWFDKIH-UHFFFAOYSA-N
XLogP2.42
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.42
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

(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975543
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630294
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630141

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine (CID 103976475) is 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is AWTWRFCFWFDKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9(15)10-4-5-16(7-10)8-11-2-3-12(17(18)19)6-13(11)14/h2-3,6,9-10H,4-5,7-8,15H2,1H3.
What are the key properties of 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine?
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 283.76 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 103976475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).