2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one

C16H22BrNO — CID 55094311

IUPAC2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one
SMILESCN(Cc1ccc(Br)cc1)CC1CCCCCC1=O
InChIInChI=1S/C16H22BrNO/c1-18(11-13-7-9-15(17)10-8-13)12-14-5-3-2-4-6-16(14)19/h7-10,14H,2-6,11-12H2,1H3
InChIKeyKVUOZLTUOMPBCA-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.03
Rot. Bonds4

About 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one

2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one (PubChem CID 55094311) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one
PubChem CID55094311
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one
SMILESCN(Cc1ccc(Br)cc1)CC1CCCCCC1=O
InChIInChI=1S/C16H22BrNO/c1-18(11-13-7-9-15(17)10-8-13)12-14-5-3-2-4-6-16(14)19/h7-10,14H,2-6,11-12H2,1H3
InChIKeyKVUOZLTUOMPBCA-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-bromophenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62615283
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62615994
2-[[(2-chlorophenyl)methyl-methylamino]methyl]cycloheptan-1-one
CID 62612570
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62614928
2-[[(2-chlorophenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62614573
2-[[(3-chlorophenyl)methyl-methylamino]methyl]cyclopentan-1-one
CID 55094732
2-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]cyclohexan-1-one
CID 62616864
2-[[2-(dimethylamino)ethyl-methylamino]methyl]cyclohexan-1-one
CID 63701207
2-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]cycloheptan-1-one
CID 63864349
2-[[(4-bromophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 55094675
2-[2-[(4-chlorophenyl)methyl-methylamino]ethyl]cyclopentan-1-one
CID 79569131
2-[[benzyl(ethyl)amino]methyl]cyclohexan-1-one
CID 62614565

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one?
The IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one (CID 55094311) is 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one?
The canonical SMILES for 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one is CN(Cc1ccc(Br)cc1)CC1CCCCCC1=O.
What is the InChIKey of 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one?
The InChIKey is KVUOZLTUOMPBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-18(11-13-7-9-15(17)10-8-13)12-14-5-3-2-4-6-16(14)19/h7-10,14H,2-6,11-12H2,1H3.
What are the key properties of 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one?
2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methyl-methylamino]methyl]cycloheptan-1-one is sourced from PubChem (CID 55094311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).