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

C13H19ClN2O — CID 82545189

IUPAC2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCCC(CO)N1Cc2c(Cl)cccc2C1CN
InChIInChI=1S/C13H19ClN2O/c1-2-9(8-17)16-7-11-10(13(16)6-15)4-3-5-12(11)14/h3-5,9,13,17H,2,6-8,15H2,1H3
InChIKeyUAHCQCXALFFNNE-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.93
Rot. Bonds4

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

2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol (PubChem CID 82545189) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol
PubChem CID82545189
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCCC(CO)N1Cc2c(Cl)cccc2C1CN
InChIInChI=1S/C13H19ClN2O/c1-2-9(8-17)16-7-11-10(13(16)6-15)4-3-5-12(11)14/h3-5,9,13,17H,2,6-8,15H2,1H3
InChIKeyUAHCQCXALFFNNE-UHFFFAOYSA-N
XLogP1.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82544396
2-[1-(aminomethyl)-6-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82545338
(2-butan-2-yl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545651
(4-chloro-2-cyclopropyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545204
4-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]cyclohexan-1-ol
CID 82545163
1-[1-(aminomethyl)-5-chloro-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol
CID 82544805
1-(aminomethyl)-N,N-dimethyl-2-(1-phenylethyl)-1,3-dihydroisoindol-4-amine
CID 82544921
1-[1-(aminomethyl)-4-methyl-1,3-dihydroisoindol-2-yl]propan-2-ol
CID 82545732
2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]ethanol
CID 82544408
[4-methoxy-2-[1-(4-methoxyphenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 110449570
(5-chloro-4-methyl-2-propyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82544812
(2-ethyl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545658

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
The IUPAC name of 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol (CID 82545189) is 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol.
What is the SMILES notation for 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
The canonical SMILES for 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol is CCC(CO)N1Cc2c(Cl)cccc2C1CN.
What is the InChIKey of 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
The InChIKey is UAHCQCXALFFNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-2-9(8-17)16-7-11-10(13(16)6-15)4-3-5-12(11)14/h3-5,9,13,17H,2,6-8,15H2,1H3.
What are the key properties of 2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol?
2-[1-(aminomethyl)-4-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol has a molecular weight of 254.76 g/mol, XLogP of 1.93, 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-chloro-1,3-dihydroisoindol-2-yl]butan-1-ol is sourced from PubChem (CID 82545189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).