1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine

C17H16ClNO — CID 10016815

IUPAC1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO/c1-19(2)11-13-9-12-5-3-4-6-16(12)20-17-8-7-14(18)10-15(13)17/h3-10H,11H2,1-2H3
InChIKeyZWARRUCVURDIPJ-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.55
Rot. Bonds2

About 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine

1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine (PubChem CID 10016815) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
PubChem CID10016815
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
SMILESCN(C)CC1=Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClNO/c1-19(2)11-13-9-12-5-3-4-6-16(12)20-17-8-7-14(18)10-15(13)17/h3-10H,11H2,1-2H3
InChIKeyZWARRUCVURDIPJ-UHFFFAOYSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
CID 67980037
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 14476080
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
CID 6419718
1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine
CID 10107028
1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine
CID 158352147
1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride
CID 11779772
but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
CID 66694743
N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine
CID 154349379
1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
CID 140972808
3-chlorobenzo[b][1]benzoxepine-5,6-dicarboxylic acid
CID 59800201
3-[(17-chloro-3,13-dioxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-4-yl)methoxy]-N,N-dimethylpropan-1-amine
CID 11740702

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine (CID 10016815) is 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine is CN(C)CC1=Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine?
The InChIKey is ZWARRUCVURDIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-19(2)11-13-9-12-5-3-4-6-16(12)20-17-8-7-14(18)10-15(13)17/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine?
1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine has a molecular weight of 285.77 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 10016815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).