2-[(3-chloropyrrolidin-1-yl)methyl]aniline

C11H15ClN2 — CID 130150251

IUPAC2-[(3-chloropyrrolidin-1-yl)methyl]aniline
SMILESNc1ccccc1CN1CCC(Cl)C1
InChIInChI=1S/C11H15ClN2/c12-10-5-6-14(8-10)7-9-3-1-2-4-11(9)13/h1-4,10H,5-8,13H2
InChIKeyRFHSECUZCAHIJG-UHFFFAOYSA-N
MW210.71 g/mol
LogP2.08
Rot. Bonds2

About 2-[(3-chloropyrrolidin-1-yl)methyl]aniline

2-[(3-chloropyrrolidin-1-yl)methyl]aniline (PubChem CID 130150251) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is 2-[(3-chloropyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(3-chloropyrrolidin-1-yl)methyl]aniline
PubChem CID130150251
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name2-[(3-chloropyrrolidin-1-yl)methyl]aniline
SMILESNc1ccccc1CN1CCC(Cl)C1
InChIInChI=1S/C11H15ClN2/c12-10-5-6-14(8-10)7-9-3-1-2-4-11(9)13/h1-4,10H,5-8,13H2
InChIKeyRFHSECUZCAHIJG-UHFFFAOYSA-N
XLogP2.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048
[1-[(2-aminophenyl)methyl]pyrrolidin-3-yl]methanol
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2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
1-[(2-aminophenyl)methyl]-3-methylpiperidin-4-ol
CID 114677986
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 64570821
3-chloro-1-(naphthalen-1-ylmethyl)piperidine
CID 55182607
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
3-chloro-1-[(2,3-dichlorophenyl)methyl]piperidine
CID 107309973
2-[4-[(2-aminophenyl)methylamino]piperidin-1-yl]acetamide
CID 66416889
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933654

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloropyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 2-[(3-chloropyrrolidin-1-yl)methyl]aniline (CID 130150251) is 2-[(3-chloropyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 2-[(3-chloropyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 2-[(3-chloropyrrolidin-1-yl)methyl]aniline is Nc1ccccc1CN1CCC(Cl)C1.
What is the InChIKey of 2-[(3-chloropyrrolidin-1-yl)methyl]aniline?
The InChIKey is RFHSECUZCAHIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2/c12-10-5-6-14(8-10)7-9-3-1-2-4-11(9)13/h1-4,10H,5-8,13H2.
What are the key properties of 2-[(3-chloropyrrolidin-1-yl)methyl]aniline?
2-[(3-chloropyrrolidin-1-yl)methyl]aniline has a molecular weight of 210.71 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloropyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 130150251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).