[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine

C17H26N2O — CID 116640577

IUPAC[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1CC1CCOc2ccccc21
InChIInChI=1S/C17H26N2O/c18-12-15-6-2-1-5-10-19(15)13-14-9-11-20-17-8-4-3-7-16(14)17/h3-4,7-8,14-15H,1-2,5-6,9-13,18H2
InChIKeyWYZNCQRYESBMHW-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.76
Rot. Bonds3

About [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine

[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine (PubChem CID 116640577) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine
PubChem CID116640577
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1CC1CCOc2ccccc21
InChIInChI=1S/C17H26N2O/c18-12-15-6-2-1-5-10-19(15)13-14-9-11-20-17-8-4-3-7-16(14)17/h3-4,7-8,14-15H,1-2,5-6,9-13,18H2
InChIKeyWYZNCQRYESBMHW-UHFFFAOYSA-N
XLogP2.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidin-2-yl]ethanamine
CID 104769014
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 63709950
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methanamine
CID 79220800
[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]methanamine
CID 113451461
N-[[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-2-yl]methyl]ethanamine
CID 79230189
N'-cyclohexyl-N'-(3,4-dihydro-2H-chromen-4-ylmethyl)ethane-1,2-diamine
CID 104771493
3-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-amine
CID 104771510
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 114802617
[2-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-yl]methanamine
CID 113451475

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine?
The IUPAC name of [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine (CID 116640577) is [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine.
What is the SMILES notation for [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine?
The canonical SMILES for [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine is NCC1CCCCCN1CC1CCOc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine?
The InChIKey is WYZNCQRYESBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c18-12-15-6-2-1-5-10-19(15)13-14-9-11-20-17-8-4-3-7-16(14)17/h3-4,7-8,14-15H,1-2,5-6,9-13,18H2.
What are the key properties of [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine?
[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine has a molecular weight of 274.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-chromen-4-ylmethyl)azepan-2-yl]methanamine is sourced from PubChem (CID 116640577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).