N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

C18H29NO — CID 62729891

IUPACN-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(C(C)C)cc(C(C)C)cc21
InChIInChI=1S/C18H29NO/c1-6-19-18-11-20-8-7-15-16(13(4)5)9-14(12(2)3)10-17(15)18/h9-10,12-13,18-19H,6-8,11H2,1-5H3
InChIKeyRYYYWTRLBOEONV-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.16
Rot. Bonds4

About N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 62729891) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound NameN-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID62729891
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(C(C)C)cc(C(C)C)cc21
InChIInChI=1S/C18H29NO/c1-6-19-18-11-20-8-7-15-16(13(4)5)9-14(12(2)3)10-17(15)18/h9-10,12-13,18-19H,6-8,11H2,1-5H3
InChIKeyRYYYWTRLBOEONV-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62732239
N-ethyl-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepin-5-amine
CID 62735435
N-ethyl-5-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 43512441
N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62738218
N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62735437
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
N,7-dipropyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 55109377
8-butan-2-yl-N-ethyl-3,4-dihydro-2H-chromen-4-amine
CID 43512509
6,8-di(propan-2-yl)-3,4-dihydrochromen-2-one
CID 154096528
2-[[2,5-di(propan-2-yl)phenyl]methyl]oxetane
CID 171770211
6-bromo-N-ethyl-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-4-amine
CID 115402563
9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512504

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 62729891) is N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is CCNC1COCCc2c(C(C)C)cc(C(C)C)cc21.
What is the InChIKey of N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is RYYYWTRLBOEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-6-19-18-11-20-8-7-15-16(13(4)5)9-14(12(2)3)10-17(15)18/h9-10,12-13,18-19H,6-8,11H2,1-5H3.
What are the key properties of N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 275.44 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 62729891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).