4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine

C16H25NO2 — CID 117413725

IUPAC4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
SMILESCc1cc2c(cc1CCCCN)OCC(C)(C)CO2
InChIInChI=1S/C16H25NO2/c1-12-8-14-15(9-13(12)6-4-5-7-17)19-11-16(2,3)10-18-14/h8-9H,4-7,10-11,17H2,1-3H3
InChIKeyPMFDXUNYHCXHAH-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.07
Rot. Bonds4

About 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine

4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine (PubChem CID 117413725) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine.

Molecular Properties

Compound Name4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
PubChem CID117413725
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
SMILESCc1cc2c(cc1CCCCN)OCC(C)(C)CO2
InChIInChI=1S/C16H25NO2/c1-12-8-14-15(9-13(12)6-4-5-7-17)19-11-16(2,3)10-18-14/h8-9H,4-7,10-11,17H2,1-3H3
InChIKeyPMFDXUNYHCXHAH-UHFFFAOYSA-N
XLogP3.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propan-1-amine
CID 117371036
4-(2,2,6-trimethyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342928
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343367
4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 116926663
[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine
CID 117467743
4-(6-propan-2-yl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117342934
1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440829
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
CID 117410061
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
2-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 116924968

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine?
The IUPAC name of 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine (CID 117413725) is 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine.
What is the SMILES notation for 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine?
The canonical SMILES for 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine is Cc1cc2c(cc1CCCCN)OCC(C)(C)CO2.
What is the InChIKey of 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine?
The InChIKey is PMFDXUNYHCXHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-8-14-15(9-13(12)6-4-5-7-17)19-11-16(2,3)10-18-14/h8-9H,4-7,10-11,17H2,1-3H3.
What are the key properties of 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine?
4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine is sourced from PubChem (CID 117413725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).