2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine

C16H26N2O2 — CID 82248813

IUPAC2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)OCCCC2(CN)CCN(C)C
InChIInChI=1S/C16H26N2O2/c1-18(2)9-8-16(12-17)7-4-10-20-15-11-13(19-3)5-6-14(15)16/h5-6,11H,4,7-10,12,17H2,1-3H3
InChIKeyXSRGBEKJAILNHX-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.02
Rot. Bonds5

About 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine

2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine (PubChem CID 82248813) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
PubChem CID82248813
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)OCCCC2(CN)CCN(C)C
InChIInChI=1S/C16H26N2O2/c1-18(2)9-8-16(12-17)7-4-10-20-15-11-13(19-3)5-6-14(15)16/h5-6,11H,4,7-10,12,17H2,1-3H3
InChIKeyXSRGBEKJAILNHX-UHFFFAOYSA-N
XLogP2.02
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
CID 82246443
5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244240
3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine
CID 82251815
(7-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82248393
5-(dimethylamino)-7-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244241
7-methoxyspiro[2,3-dihydrochromene-4,3'-2H-isoindole]-1'-one
CID 72947320
(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
CID 57247370
[1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropyl]methanamine
CID 117342455
1-(aminomethyl)-7-methoxy-N,N-dimethyl-3,4-dihydro-2H-naphthalen-1-amine
CID 79248766
N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N',N'-dimethylethane-1,2-diamine
CID 126780788
ethyl (4R)-7-methoxy-3'-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 139426939
7-methoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
CID 105494118

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine (CID 82248813) is 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine is COc1ccc2c(c1)OCCCC2(CN)CCN(C)C.
What is the InChIKey of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The InChIKey is XSRGBEKJAILNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-18(2)9-8-16(12-17)7-4-10-20-15-11-13(19-3)5-6-14(15)16/h5-6,11H,4,7-10,12,17H2,1-3H3.
What are the key properties of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 82248813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).