N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine

C16H25NO — CID 45142695

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
SMILESCCCCCCNCC1OCCc2ccccc21
InChIInChI=1S/C16H25NO/c1-2-3-4-7-11-17-13-16-15-9-6-5-8-14(15)10-12-18-16/h5-6,8-9,16-17H,2-4,7,10-13H2,1H3
InChIKeyFNXUOPWLAUDETK-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.47
Rot. Bonds7

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine (PubChem CID 45142695) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
PubChem CID45142695
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
SMILESCCCCCCNCC1OCCc2ccccc21
InChIInChI=1S/C16H25NO/c1-2-3-4-7-11-17-13-16-15-9-6-5-8-14(15)10-12-18-16/h5-6,8-9,16-17H,2-4,7,10-13H2,1H3
InChIKeyFNXUOPWLAUDETK-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.47
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

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
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
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682131
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 2982530
1-(3-chlorocyclopentyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)methanamine
CID 114146206
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
5-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4,4-dimethylpentan-1-ol
CID 106147358
1-(3,4-dihydro-1H-isochromen-1-yl)heptan-1-amine
CID 105125796

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine (CID 45142695) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine is CCCCCCNCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine?
The InChIKey is FNXUOPWLAUDETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-4-7-11-17-13-16-15-9-6-5-8-14(15)10-12-18-16/h5-6,8-9,16-17H,2-4,7,10-13H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.47, 7 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)hexan-1-amine is sourced from PubChem (CID 45142695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).