N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine

C18H28BrNO — CID 81027318

IUPACN-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine
SMILESCOc1ccc(Br)c(CC2CCCCC2CNC(C)C)c1
InChIInChI=1S/C18H28BrNO/c1-13(2)20-12-15-7-5-4-6-14(15)10-16-11-17(21-3)8-9-18(16)19/h8-9,11,13-15,20H,4-7,10,12H2,1-3H3
InChIKeyHWBPIQLYEIQJFO-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.80
Rot. Bonds6

About N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine

N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine (PubChem CID 81027318) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine
PubChem CID81027318
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine
SMILESCOc1ccc(Br)c(CC2CCCCC2CNC(C)C)c1
InChIInChI=1S/C18H28BrNO/c1-13(2)20-12-15-7-5-4-6-14(15)10-16-11-17(21-3)8-9-18(16)19/h8-9,11,13-15,20H,4-7,10,12H2,1-3H3
InChIKeyHWBPIQLYEIQJFO-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-[(2-bromophenyl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81024241
N-[[2-[(2-methoxyphenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81034896
N-[[2-[2-(4-methoxyphenyl)ethyl]cyclohexyl]methyl]propan-2-amine
CID 81027041
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 103051836
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]propan-2-amine
CID 81033901
2-[(2-bromo-5-methoxyphenyl)methyl]-4-methylcyclohexan-1-amine
CID 65323362
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81025704
trans-(2S,6S)-2,6-bis[(2-bromo-5-methoxyphenyl)methyl]cyclohexan-1-one
CID 95387471
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-amine
CID 115862327
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
N-[[2-(2,3-dihydro-1H-inden-5-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 81028379

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine (CID 81027318) is N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine is COc1ccc(Br)c(CC2CCCCC2CNC(C)C)c1.
What is the InChIKey of N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine?
The InChIKey is HWBPIQLYEIQJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-13(2)20-12-15-7-5-4-6-14(15)10-16-11-17(21-3)8-9-18(16)19/h8-9,11,13-15,20H,4-7,10,12H2,1-3H3.
What are the key properties of N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine?
N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine has a molecular weight of 354.33 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-bromo-5-methoxyphenyl)methyl]cyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 81027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).