N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine

C14H21NO — CID 134221221

IUPACN-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine
SMILESCCCNCC1c2ccccc2COC1C
InChIInChI=1S/C14H21NO/c1-3-8-15-9-14-11(2)16-10-12-6-4-5-7-13(12)14/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeySQGNQPWFZANCJE-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.69
Rot. Bonds4

About N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine

N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine (PubChem CID 134221221) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine
PubChem CID134221221
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC NameN-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine
SMILESCCCNCC1c2ccccc2COC1C
InChIInChI=1S/C14H21NO/c1-3-8-15-9-14-11(2)16-10-12-6-4-5-7-13(12)14/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeySQGNQPWFZANCJE-UHFFFAOYSA-N
XLogP2.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine (CID 134221221) is N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine is CCCNCC1c2ccccc2COC1C.
What is the InChIKey of N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine?
The InChIKey is SQGNQPWFZANCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-8-15-9-14-11(2)16-10-12-6-4-5-7-13(12)14/h4-7,11,14-15H,3,8-10H2,1-2H3.
What are the key properties of N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine?
N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine has a molecular weight of 219.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-3,4-dihydro-1H-isochromen-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 134221221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).