4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine

C15H22ClNO2 — CID 117456543

IUPAC4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
SMILESCC1(C)COc2cc(CCCCN)cc(Cl)c2OC1
InChIInChI=1S/C15H22ClNO2/c1-15(2)9-18-13-8-11(5-3-4-6-17)7-12(16)14(13)19-10-15/h7-8H,3-6,9-10,17H2,1-2H3
InChIKeyKQTJIBRJEPECBF-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.42
Rot. Bonds4

About 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine

4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine (PubChem CID 117456543) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
PubChem CID117456543
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
SMILESCC1(C)COc2cc(CCCCN)cc(Cl)c2OC1
InChIInChI=1S/C15H22ClNO2/c1-15(2)9-18-13-8-11(5-3-4-6-17)7-12(16)14(13)19-10-15/h7-8H,3-6,9-10,17H2,1-2H3
InChIKeyKQTJIBRJEPECBF-UHFFFAOYSA-N
XLogP3.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.42
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-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343367
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413725
2-amino-1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanone
CID 117427479
1-[(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)methyl]piperazine
CID 117495717
4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
CID 117478048
1-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)ethanamine
CID 117392708
7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide
CID 119697992
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propanoic acid
CID 117454332
O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine
CID 117392276
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine?
The IUPAC name of 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine (CID 117456543) is 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine.
What is the SMILES notation for 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine?
The canonical SMILES for 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine is CC1(C)COc2cc(CCCCN)cc(Cl)c2OC1.
What is the InChIKey of 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine?
The InChIKey is KQTJIBRJEPECBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-15(2)9-18-13-8-11(5-3-4-6-17)7-12(16)14(13)19-10-15/h7-8H,3-6,9-10,17H2,1-2H3.
What are the key properties of 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine?
4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine has a molecular weight of 283.80 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine is sourced from PubChem (CID 117456543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).