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

C17H27NO — CID 65039540

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
SMILESCCC(CC)(CC)NCC1OCCc2ccccc21
InChIInChI=1S/C17H27NO/c1-4-17(5-2,6-3)18-13-16-15-10-8-7-9-14(15)11-12-19-16/h7-10,16,18H,4-6,11-13H2,1-3H3
InChIKeySUUINTOVXZJMQE-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.86
Rot. Bonds6

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

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine (PubChem CID 65039540) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
PubChem CID65039540
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
SMILESCCC(CC)(CC)NCC1OCCc2ccccc21
InChIInChI=1S/C17H27NO/c1-4-17(5-2,6-3)18-13-16-15-10-8-7-9-14(15)11-12-19-16/h7-10,16,18H,4-6,11-13H2,1-3H3
InChIKeySUUINTOVXZJMQE-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-dihydro-1H-isochromen-1-ylmethylamino)methyl]pentan-3-ol
CID 65111268
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788898
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)hexan-1-amine
CID 45142695
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64734244
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methyloxolan-3-amine
CID 82725268
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
2-(3,4-dihydro-1H-isochromen-1-ylmethylamino)propane-1,3-diol
CID 65314114
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)prop-2-en-1-amine
CID 15232789
1-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759846

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine (CID 65039540) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine is CCC(CC)(CC)NCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine?
The InChIKey is SUUINTOVXZJMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-17(5-2,6-3)18-13-16-15-10-8-7-9-14(15)11-12-19-16/h7-10,16,18H,4-6,11-13H2,1-3H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine has a molecular weight of 261.41 g/mol, XLogP of 3.86, 6 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)-3-ethylpentan-3-amine is sourced from PubChem (CID 65039540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).