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

C13H17NO — CID 15232789

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1OCCc2ccccc21
InChIInChI=1S/C13H17NO/c1-2-8-14-10-13-12-6-4-3-5-11(12)7-9-15-13/h2-6,13-14H,1,7-10H2
InChIKeyNMXQGAQYVZNDMQ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.08
Rot. Bonds4

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

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine (PubChem CID 15232789) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
PubChem CID15232789
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCC1OCCc2ccccc21
InChIInChI=1S/C13H17NO/c1-2-8-14-10-13-12-6-4-3-5-11(12)7-9-15-13/h2-6,13-14H,1,7-10H2
InChIKeyNMXQGAQYVZNDMQ-UHFFFAOYSA-N
XLogP2.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589822
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
CID 114146206
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-pyrrolidin-1-ylethanamine
CID 558742
3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683
(2S)-1-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-3-phenoxypropan-2-ol
CID 911090
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 2982530

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine (CID 15232789) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine is C=CCNCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine?
The InChIKey is NMXQGAQYVZNDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-8-14-10-13-12-6-4-3-5-11(12)7-9-15-13/h2-6,13-14H,1,7-10H2.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine has a molecular weight of 203.28 g/mol, XLogP of 2.08, 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)prop-2-en-1-amine is sourced from PubChem (CID 15232789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).