2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine

C16H24N2 — CID 114129993

IUPAC2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine
SMILESCC1CCCC(CN2Cc3cccc(N)c3C2)C1
InChIInChI=1S/C16H24N2/c1-12-4-2-5-13(8-12)9-18-10-14-6-3-7-16(17)15(14)11-18/h3,6-7,12-13H,2,4-5,8-11,17H2,1H3
InChIKeyDVDBNIAKMUJQAZ-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.41
Rot. Bonds2

About 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine

2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine (PubChem CID 114129993) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine
PubChem CID114129993
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine
SMILESCC1CCCC(CN2Cc3cccc(N)c3C2)C1
InChIInChI=1S/C16H24N2/c1-12-4-2-5-13(8-12)9-18-10-14-6-3-7-16(17)15(14)11-18/h3,6-7,12-13H,2,4-5,8-11,17H2,1H3
InChIKeyDVDBNIAKMUJQAZ-UHFFFAOYSA-N
XLogP3.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine (CID 114129993) is 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine is CC1CCCC(CN2Cc3cccc(N)c3C2)C1.
What is the InChIKey of 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is DVDBNIAKMUJQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-12-4-2-5-13(8-12)9-18-10-14-6-3-7-16(17)15(14)11-18/h3,6-7,12-13H,2,4-5,8-11,17H2,1H3.
What are the key properties of 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine?
2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 244.38 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 114129993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).