1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine

C15H21NO — CID 105162904

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine
SMILESC=C(C)CC(NC)C1OCCc2ccccc21
InChIInChI=1S/C15H21NO/c1-11(2)10-14(16-3)15-13-7-5-4-6-12(13)8-9-17-15/h4-7,14-16H,1,8-10H2,2-3H3
InChIKeyXKLJCCMABNVDOB-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.85
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine

1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine (PubChem CID 105162904) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine
PubChem CID105162904
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine
SMILESC=C(C)CC(NC)C1OCCc2ccccc21
InChIInChI=1S/C15H21NO/c1-11(2)10-14(16-3)15-13-7-5-4-6-12(13)8-9-17-15/h4-7,14-16H,1,8-10H2,2-3H3
InChIKeyXKLJCCMABNVDOB-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
1-(3,4-dihydro-1H-isochromen-1-yl)-N,2-dimethylbutan-1-amine
CID 105170411
2-(3-chloro-4-pyridinyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 105157305
1-(3,4-dihydro-1H-isochromen-1-yl)but-3-enylhydrazine
CID 105289693
[1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylpentyl]hydrazine
CID 105294298
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
1-(3,4-dihydro-1H-isochromen-1-yl)pentylhydrazine
CID 105293861
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylethanamine
CID 12536020
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 105094435
1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxy-N-ethylethanamine
CID 105165027
1-(3,4-dihydro-1H-isochromen-1-yl)-N-ethylbut-3-yn-1-amine
CID 105077265
[1-(3,4-dihydro-1H-isochromen-1-yl)-2-ethoxyethyl]hydrazine
CID 105321323

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine (CID 105162904) is 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine is C=C(C)CC(NC)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine?
The InChIKey is XKLJCCMABNVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-11(2)10-14(16-3)15-13-7-5-4-6-12(13)8-9-17-15/h4-7,14-16H,1,8-10H2,2-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine?
1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine has a molecular weight of 231.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-N,3-dimethylbut-3-en-1-amine is sourced from PubChem (CID 105162904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).