N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine

C16H26N2O — CID 79652460

IUPACN'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(CC1OCCc2ccccc21)CC(C)(C)CN
InChIInChI=1S/C16H26N2O/c1-16(2,11-17)12-18(3)10-15-14-7-5-4-6-13(14)8-9-19-15/h4-7,15H,8-12,17H2,1-3H3
InChIKeyHPSMILFROBQBAO-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.22
Rot. Bonds5

About N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine

N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 79652460) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
PubChem CID79652460
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(CC1OCCc2ccccc21)CC(C)(C)CN
InChIInChI=1S/C16H26N2O/c1-16(2,11-17)12-18(3)10-15-14-7-5-4-6-13(14)8-9-19-15/h4-7,15H,8-12,17H2,1-3H3
InChIKeyHPSMILFROBQBAO-UHFFFAOYSA-N
XLogP2.22
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine (CID 79652460) is N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine is CN(CC1OCCc2ccccc21)CC(C)(C)CN.
What is the InChIKey of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is HPSMILFROBQBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-16(2,11-17)12-18(3)10-15-14-7-5-4-6-13(14)8-9-19-15/h4-7,15H,8-12,17H2,1-3H3.
What are the key properties of N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine?
N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 262.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 79652460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).