N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine

C14H19NO — CID 4309807

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCC1OCCc2ccccc21
InChIInChI=1S/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3
InChIKeyGTSIPQNNVZDQNP-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.47
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine (PubChem CID 4309807) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine
PubChem CID4309807
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCC1OCCc2ccccc21
InChIInChI=1S/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3
InChIKeyGTSIPQNNVZDQNP-UHFFFAOYSA-N
XLogP2.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine (CID 4309807) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine is C=C(C)CNCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine?
The InChIKey is GTSIPQNNVZDQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine has a molecular weight of 217.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 4309807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).