1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol

C18H25ClN2O2 — CID 97336129

IUPAC1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol
SMILESC[C@H](NCCCN1CCC(O)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H25ClN2O2/c1-13(18-12-14-11-15(19)3-4-17(14)23-18)20-7-2-8-21-9-5-16(22)6-10-21/h3-4,11-13,16,20,22H,2,5-10H2,1H3/t13-/m0/s1
InChIKeyPLGWZWRMQMORKO-ZDUSSCGKSA-N
MW336.86 g/mol
LogP3.58
Rot. Bonds6

About 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol

1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol (PubChem CID 97336129) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol
PubChem CID97336129
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol
SMILESC[C@H](NCCCN1CCC(O)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H25ClN2O2/c1-13(18-12-14-11-15(19)3-4-17(14)23-18)20-7-2-8-21-9-5-16(22)6-10-21/h3-4,11-13,16,20,22H,2,5-10H2,1H3/t13-/m0/s1
InChIKeyPLGWZWRMQMORKO-ZDUSSCGKSA-N
XLogP3.58
TPSA48.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46969665
1-[3-[1-(3-methylpyrazin-2-yl)ethylamino]propyl]piperidin-4-ol
CID 136534328
1-(5-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-propylpropan-1-amine
CID 105045970
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 51883476
N-[1-(5-methylfuran-2-yl)ethyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 43205640
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 51592266
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
5-chloro-N-(3-piperidin-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 58945427
1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111435193
(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
CID 96523126
N-[1-(3-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203896
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124828131

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol?
The IUPAC name of 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol (CID 97336129) is 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol is C[C@H](NCCCN1CCC(O)CC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol?
The InChIKey is PLGWZWRMQMORKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-13(18-12-14-11-15(19)3-4-17(14)23-18)20-7-2-8-21-9-5-16(22)6-10-21/h3-4,11-13,16,20,22H,2,5-10H2,1H3/t13-/m0/s1.
What are the key properties of 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol?
1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol has a molecular weight of 336.86 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]amino]propyl]piperidin-4-ol is sourced from PubChem (CID 97336129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).