2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride

C18H26BrClN2O2 — CID 15944713

IUPAC2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride
SMILESCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCC#N.Cl
InChIInChI=1S/C18H25BrN2O2.ClH/c1-22-17-12-14(11-16(19)18(17)23-10-9-20)13-21-15-7-5-3-2-4-6-8-15;/h11-12,15,21H,2-8,10,13H2,1H3;1H
InChIKeyIQEQIYPBESTFQD-UHFFFAOYSA-N
MW417.78 g/mol
LogP4.98
Rot. Bonds6

About 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride

2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride (PubChem CID 15944713) has the molecular formula C18H26BrClN2O2 and a molecular weight of 417.78 g/mol. Its IUPAC name is 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride
PubChem CID15944713
Molecular FormulaC18H26BrClN2O2
Molecular Weight417.78 g/mol
Exact Mass416.09
IUPAC Name2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride
SMILESCOc1cc(CNC2CCCCCCC2)cc(Br)c1OCC#N.Cl
InChIInChI=1S/C18H25BrN2O2.ClH/c1-22-17-12-14(11-16(19)18(17)23-10-9-20)13-21-15-7-5-3-2-4-6-8-15;/h11-12,15,21H,2-8,10,13H2,1H3;1H
InChIKeyIQEQIYPBESTFQD-UHFFFAOYSA-N
XLogP4.98
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-Bromo-4-decyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10311227
N-(4-ethoxy-3-methoxybenzyl)cyclooctanamine hydrochloride
CID 2993164
N-(3-bromo-4-butoxy-5-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]amine
CID 23723100
N-[2-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]cyclopentanamine hydrochloride
CID 2959620
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-methyl-1-propanamine hydrochloride
CID 2962375
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-2-phenylethanamine hydrochloride
CID 2962427
N-[3-bromo-4-(cyclopentyloxy)-5-methoxybenzyl]-1-butanamine hydrochloride
CID 2984782
[3-(3-Bromo-4-hexyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 9824415
3-(3-Bromo-5-methoxy-4-(octyloxy)benzylamino)propylphosphonic acid
CID 10127776
[3-(3-Bromo-5-methoxy-4-nonyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174181
[3-(3-Bromo-5-methoxy-4-undecyloxy-benzylamino)-propyl]-phosphonic acid
CID 10174548
[3-(3-Bromo-4-heptyloxy-5-methoxy-benzylamino)-propyl]-phosphonic acid
CID 10288370

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride?
The IUPAC name of 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride (CID 15944713) is 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride?
The canonical SMILES for 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride is COc1cc(CNC2CCCCCCC2)cc(Br)c1OCC#N.Cl.
What is the InChIKey of 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride?
The InChIKey is IQEQIYPBESTFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2.ClH/c1-22-17-12-14(11-16(19)18(17)23-10-9-20)13-21-15-7-5-3-2-4-6-8-15;/h11-12,15,21H,2-8,10,13H2,1H3;1H.
What are the key properties of 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride?
2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride has a molecular weight of 417.78 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(cyclooctylamino)methyl]-6-methoxyphenoxy]acetonitrile;hydrochloride is sourced from PubChem (CID 15944713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).