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

C13H18Cl2N2O — CID 82544396

IUPAC2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCCC(CO)N1Cc2c(ccc(Cl)c2Cl)C1CN
InChIInChI=1S/C13H18Cl2N2O/c1-2-8(7-18)17-6-10-9(12(17)5-16)3-4-11(14)13(10)15/h3-4,8,12,18H,2,5-7,16H2,1H3
InChIKeyVVQZGCHFKMOJAM-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.58
Rot. Bonds4

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

2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol (PubChem CID 82544396) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol
PubChem CID82544396
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCCC(CO)N1Cc2c(ccc(Cl)c2Cl)C1CN
InChIInChI=1S/C13H18Cl2N2O/c1-2-8(7-18)17-6-10-9(12(17)5-16)3-4-11(14)13(10)15/h3-4,8,12,18H,2,5-7,16H2,1H3
InChIKeyVVQZGCHFKMOJAM-UHFFFAOYSA-N
XLogP2.58
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol with MolForge

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Related Compounds

2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82545189
2-[1-(aminomethyl)-6-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82545338
2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]ethanol
CID 82544408
3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]propan-1-ol
CID 82544402
3-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
CID 110450072
1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol
CID 82544805
(2-butan-2-yl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545651
(5-chloro-4-methyl-2-propyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82544812
[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 110450092
2-[2-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]ethoxy]ethanol
CID 82544787
(4-chloro-2-cyclopropyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545204
(2R)-2-[(4,5-dichloro-2,3-dihydro-1H-inden-1-yl)amino]propan-1-ol
CID 103778592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
The IUPAC name of 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol (CID 82544396) is 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol.
What is the SMILES notation for 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
The canonical SMILES for 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol is CCC(CO)N1Cc2c(ccc(Cl)c2Cl)C1CN.
What is the InChIKey of 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
The InChIKey is VVQZGCHFKMOJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c1-2-8(7-18)17-6-10-9(12(17)5-16)3-4-11(14)13(10)15/h3-4,8,12,18H,2,5-7,16H2,1H3.
What are the key properties of 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol has a molecular weight of 289.21 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol is sourced from PubChem (CID 82544396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).