3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine

C16H25ClN2O — CID 82251815

IUPAC3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(CN)CCCOc2ccc(Cl)cc21
InChIInChI=1S/C16H25ClN2O/c1-19(2)9-3-7-16(12-18)8-4-10-20-15-6-5-13(17)11-14(15)16/h5-6,11H,3-4,7-10,12,18H2,1-2H3
InChIKeyXHPOXLWOVFAJIA-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.05
Rot. Bonds5

About 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine

3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine (PubChem CID 82251815) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine
PubChem CID82251815
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(CN)CCCOc2ccc(Cl)cc21
InChIInChI=1S/C16H25ClN2O/c1-19(2)9-3-7-16(12-18)8-4-10-20-15-6-5-13(17)11-14(15)16/h5-6,11H,3-4,7-10,12,18H2,1-2H3
InChIKeyXHPOXLWOVFAJIA-UHFFFAOYSA-N
XLogP3.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine (CID 82251815) is 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(CN)CCCOc2ccc(Cl)cc21.
What is the InChIKey of 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is XHPOXLWOVFAJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-19(2)9-3-7-16(12-18)8-4-10-20-15-6-5-13(17)11-14(15)16/h5-6,11H,3-4,7-10,12,18H2,1-2H3.
What are the key properties of 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine?
3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 296.84 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-7-chloro-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 82251815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).