4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine

C13H19NO — CID 117293860

IUPAC4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine
SMILESNCCCCc1cccc2c1CCOC2
InChIInChI=1S/C13H19NO/c14-8-2-1-4-11-5-3-6-12-10-15-9-7-13(11)12/h3,5-6H,1-2,4,7-10,14H2
InChIKeyLGLBXSSXTCLAMV-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.04
Rot. Bonds4

About 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine

4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine (PubChem CID 117293860) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine
PubChem CID117293860
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine
SMILESNCCCCc1cccc2c1CCOC2
InChIInChI=1S/C13H19NO/c14-8-2-1-4-11-5-3-6-12-10-15-9-7-13(11)12/h3,5-6H,1-2,4,7-10,14H2
InChIKeyLGLBXSSXTCLAMV-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
CID 117314133
5-(chloromethyl)-3,4-dihydro-1H-isochromene
CID 124706944
4-(2,3-dihydro-1-benzofuran-4-yl)butan-1-amine
CID 117282588
2-(3,4-dihydro-1H-isochromen-5-yl)acetic acid
CID 82402911
3,4-dihydro-1H-isochromen-5-ylmethanesulfonyl fluoride
CID 165478983
N-(3,4-dihydro-1H-isochromen-5-ylmethyl)-2-methylpropan-2-amine
CID 59487285
3,4-dihydro-1H-isochromen-8-ylmethanamine
CID 82596475
5-chloro-3,4-dihydro-1H-isochromene
CID 10821012
2-(3,4-dihydro-1H-isochromen-5-ylmethyl)-1,3-dihydroisoindol-5-ol
CID 138056206
2-(1,3-dihydro-2-benzofuran-4-yl)ethanol
CID 83674155
4-(2-methyl-2,3-dihydro-1-benzothiophen-7-yl)butan-1-amine
CID 117317136
3,4-dihydro-1H-isochromene-5-carbaldehyde
CID 82415324

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine (CID 117293860) is 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine is NCCCCc1cccc2c1CCOC2.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine?
The InChIKey is LGLBXSSXTCLAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c14-8-2-1-4-11-5-3-6-12-10-15-9-7-13(11)12/h3,5-6H,1-2,4,7-10,14H2.
What are the key properties of 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine?
4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-5-yl)butan-1-amine is sourced from PubChem (CID 117293860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).