[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone

C17H26N2O2 — CID 111770378

IUPAC[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1NCCCCCO
InChIInChI=1S/C17H26N2O2/c1-14-13-15(17(21)19-10-4-5-11-19)7-8-16(14)18-9-3-2-6-12-20/h7-8,13,18,20H,2-6,9-12H2,1H3
InChIKeyOTMDULMJPNKDEW-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.81
Rot. Bonds7

About [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone

[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 111770378) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone
PubChem CID111770378
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C(=O)N2CCCC2)ccc1NCCCCCO
InChIInChI=1S/C17H26N2O2/c1-14-13-15(17(21)19-10-4-5-11-19)7-8-16(14)18-9-3-2-6-12-20/h7-8,13,18,20H,2-6,9-12H2,1H3
InChIKeyOTMDULMJPNKDEW-UHFFFAOYSA-N
XLogP2.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.81
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

4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 111770354
2-cyano-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521757
[3-methyl-4-(prop-2-ynylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 71858060
[3-methyl-4-(propylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 63213608
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
[4-(ethylamino)-3-methylphenyl]-(4-ethylpiperidin-1-yl)methanone
CID 63213953
(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
4-(heptylamino)-3-methylbenzamide
CID 43706885

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone (CID 111770378) is [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone is Cc1cc(C(=O)N2CCCC2)ccc1NCCCCCO.
What is the InChIKey of [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OTMDULMJPNKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14-13-15(17(21)19-10-4-5-11-19)7-8-16(14)18-9-3-2-6-12-20/h7-8,13,18,20H,2-6,9-12H2,1H3.
What are the key properties of [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone?
[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 290.41 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 111770378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).