3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline

C12H17ClN2 — CID 68818430

IUPAC3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
SMILESNc1ccc(CCN2CCCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2/c13-12-9-11(14)4-3-10(12)5-8-15-6-1-2-7-15/h3-4,9H,1-2,5-8,14H2
InChIKeyMKLRFQKLRINHIJ-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.56
Rot. Bonds3

About 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline

3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 68818430) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID68818430
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
SMILESNc1ccc(CCN2CCCC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2/c13-12-9-11(14)4-3-10(12)5-8-15-6-1-2-7-15/h3-4,9H,1-2,5-8,14H2
InChIKeyMKLRFQKLRINHIJ-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
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3-chloro-4-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 107914389
1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-amine
CID 57421481
3-chloro-4-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
CID 81182618
5-(fluoromethyl)-2-(2-pyrrolidin-1-ylethyl)aniline
CID 89145585
N-(4-amino-2-chlorophenyl)-4-pyrrolidin-1-ylbutanamide
CID 16778868
4-chloro-3-(3-pyrrolidin-1-ylpropylsulfinyl)aniline
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2-[2-(azocan-1-yl)ethyl]aniline
CID 62495227
4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride
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CID 57428859

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline (CID 68818430) is 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline is Nc1ccc(CCN2CCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is MKLRFQKLRINHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c13-12-9-11(14)4-3-10(12)5-8-15-6-1-2-7-15/h3-4,9H,1-2,5-8,14H2.
What are the key properties of 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline?
3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 224.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 68818430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).