4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine

C15H22Br2N2O — CID 62319975

IUPAC4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
SMILESCCOc1c(Br)cc(CNC2CCC(N)CC2)cc1Br
InChIInChI=1S/C15H22Br2N2O/c1-2-20-15-13(16)7-10(8-14(15)17)9-19-12-5-3-11(18)4-6-12/h7-8,11-12,19H,2-6,9,18H2,1H3
InChIKeyCMTVKPHOGXVSPV-UHFFFAOYSA-N
MW406.16 g/mol
LogP3.97
Rot. Bonds5

About 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine

4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 62319975) has the molecular formula C15H22Br2N2O and a molecular weight of 406.16 g/mol. Its IUPAC name is 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
PubChem CID62319975
Molecular FormulaC15H22Br2N2O
Molecular Weight406.16 g/mol
Exact Mass404.01
IUPAC Name4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
SMILESCCOc1c(Br)cc(CNC2CCC(N)CC2)cc1Br
InChIInChI=1S/C15H22Br2N2O/c1-2-20-15-13(16)7-10(8-14(15)17)9-19-12-5-3-11(18)4-6-12/h7-8,11-12,19H,2-6,9,18H2,1H3
InChIKeyCMTVKPHOGXVSPV-UHFFFAOYSA-N
XLogP3.97
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
CID 55188959
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454771
2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]ethanol
CID 107743238
N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine
CID 107743424
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one
CID 106184541
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[[3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 106437185
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol
CID 82834671

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine (CID 62319975) is 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine is CCOc1c(Br)cc(CNC2CCC(N)CC2)cc1Br.
What is the InChIKey of 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is CMTVKPHOGXVSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O/c1-2-20-15-13(16)7-10(8-14(15)17)9-19-12-5-3-11(18)4-6-12/h7-8,11-12,19H,2-6,9,18H2,1H3.
What are the key properties of 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine?
4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 406.16 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 62319975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).