5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol

C14H20Cl2N2O — CID 110450025

IUPAC5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol
SMILESNCC1c2cc(Cl)cc(Cl)c2CN1CCCCCO
InChIInChI=1S/C14H20Cl2N2O/c15-10-6-11-12(13(16)7-10)9-18(14(11)8-17)4-2-1-3-5-19/h6-7,14,19H,1-5,8-9,17H2
InChIKeyGOQPBFQNHLBYCR-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.97
Rot. Bonds6

About 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol

5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol (PubChem CID 110450025) has the molecular formula C14H20Cl2N2O and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol
PubChem CID110450025
Molecular FormulaC14H20Cl2N2O
Molecular Weight303.23 g/mol
Exact Mass302.10
IUPAC Name5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol
SMILESNCC1c2cc(Cl)cc(Cl)c2CN1CCCCCO
InChIInChI=1S/C14H20Cl2N2O/c15-10-6-11-12(13(16)7-10)9-18(14(11)8-17)4-2-1-3-5-19/h6-7,14,19H,1-5,8-9,17H2
InChIKeyGOQPBFQNHLBYCR-UHFFFAOYSA-N
XLogP2.97
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol?
The IUPAC name of 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol (CID 110450025) is 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol.
What is the SMILES notation for 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol?
The canonical SMILES for 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol is NCC1c2cc(Cl)cc(Cl)c2CN1CCCCCO.
What is the InChIKey of 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol?
The InChIKey is GOQPBFQNHLBYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O/c15-10-6-11-12(13(16)7-10)9-18(14(11)8-17)4-2-1-3-5-19/h6-7,14,19H,1-5,8-9,17H2.
What are the key properties of 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol?
5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol has a molecular weight of 303.23 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(aminomethyl)-4,6-dichloro-1,3-dihydroisoindol-2-yl]pentan-1-ol is sourced from PubChem (CID 110450025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).