4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide

C15H21ClN2O — CID 55204824

IUPAC4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCCCl)Nc1ccccc1CN1CCCC1
InChIInChI=1S/C15H21ClN2O/c16-9-5-8-15(19)17-14-7-2-1-6-13(14)12-18-10-3-4-11-18/h1-2,6-7H,3-5,8-12H2,(H,17,19)
InChIKeyLGKQCTKHGKHSCF-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.24
Rot. Bonds6

About 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide

4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide (PubChem CID 55204824) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
PubChem CID55204824
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
SMILESO=C(CCCCl)Nc1ccccc1CN1CCCC1
InChIInChI=1S/C15H21ClN2O/c16-9-5-8-15(19)17-14-7-2-1-6-13(14)12-18-10-3-4-11-18/h1-2,6-7H,3-5,8-12H2,(H,17,19)
InChIKeyLGKQCTKHGKHSCF-UHFFFAOYSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 43701552
4,4,4-trifluoro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131911207
2-cyclopentyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 71896430
N-[2-(aminomethyl)phenyl]-4-pyrrolidin-1-ylbutanamide
CID 16779594
N-[2-(piperidin-1-ylmethyl)phenyl]prop-2-enamide
CID 139018823
2-amino-N-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)anilino]ethyl]acetamide
CID 60850877
4-chloro-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]butanamide
CID 63307585
4-amino-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869740
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55677050
5-chloro-N-(2-piperidin-1-ylphenyl)pentanamide
CID 43167914
4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869698
3-(4-piperidin-1-ylsulfonylphenyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 55676986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide (CID 55204824) is 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide is O=C(CCCCl)Nc1ccccc1CN1CCCC1.
What is the InChIKey of 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
The InChIKey is LGKQCTKHGKHSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c16-9-5-8-15(19)17-14-7-2-1-6-13(14)12-18-10-3-4-11-18/h1-2,6-7H,3-5,8-12H2,(H,17,19).
What are the key properties of 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide?
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide has a molecular weight of 280.80 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 55204824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).