[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone

C16H23ClN2O2 — CID 111770354

IUPAC[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cl)cc1NCCCCCO)N1CCCC1
InChIInChI=1S/C16H23ClN2O2/c17-13-6-7-14(16(21)19-9-3-4-10-19)15(12-13)18-8-2-1-5-11-20/h6-7,12,18,20H,1-5,8-11H2
InChIKeyMBUHDPFGSWZVEW-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.15
Rot. Bonds7

About [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone

[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 111770354) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID111770354
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cl)cc1NCCCCCO)N1CCCC1
InChIInChI=1S/C16H23ClN2O2/c17-13-6-7-14(16(21)19-9-3-4-10-19)15(12-13)18-8-2-1-5-11-20/h6-7,12,18,20H,1-5,8-11H2
InChIKeyMBUHDPFGSWZVEW-UHFFFAOYSA-N
XLogP3.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(5-hydroxypentylamino)benzoic acid
CID 107317969
[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone
CID 111770378
3-amino-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]propanamide
CID 119283029
2-[5-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-(2,3-dichlorophenyl)acetamide
CID 55896895
[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 52703546
[4-chloro-2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 22493345
3-amino-N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119283028
N-(4-tert-butylphenyl)-2-[5-chloro-2-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 55766563
2-[5-chloro-2-(pyrrolidine-1-carbonyl)anilino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 60536259
2-(4-chlorophenyl)sulfanyl-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 112760310
[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
2-[5-chloro-2-(piperidine-1-carbonyl)anilino]-N-(4-propan-2-ylphenyl)acetamide
CID 55898218

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 111770354) is [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Cl)cc1NCCCCCO)N1CCCC1.
What is the InChIKey of [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is MBUHDPFGSWZVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c17-13-6-7-14(16(21)19-9-3-4-10-19)15(12-13)18-8-2-1-5-11-20/h6-7,12,18,20H,1-5,8-11H2.
What are the key properties of [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone?
[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 310.82 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 111770354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).