N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine

C15H21Br2NO — CID 107743424

IUPACN-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine
SMILESCCC(CC)Oc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-3-12(4-2)19-15-13(16)7-10(8-14(15)17)9-18-11-5-6-11/h7-8,11-12,18H,3-6,9H2,1-2H3
InChIKeyHMDHLMJCGHIJLK-UHFFFAOYSA-N
MW391.15 g/mol
LogP5.03
Rot. Bonds7

About N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine

N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine (PubChem CID 107743424) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine
PubChem CID107743424
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC NameN-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine
SMILESCCC(CC)Oc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C15H21Br2NO/c1-3-12(4-2)19-15-13(16)7-10(8-14(15)17)9-18-11-5-6-11/h7-8,11-12,18H,3-6,9H2,1-2H3
InChIKeyHMDHLMJCGHIJLK-UHFFFAOYSA-N
XLogP5.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.15
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454771
4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62319975
N-[(3,5-dibromo-4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 107743553
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]ethanol
CID 107743238
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 107743568
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 60958120
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-ethoxyphenoxy]propane-1,2-diol
CID 82834671
N-[[3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 106437185

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine (CID 107743424) is N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine is CCC(CC)Oc1c(Br)cc(CNC2CC2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine?
The InChIKey is HMDHLMJCGHIJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-3-12(4-2)19-15-13(16)7-10(8-14(15)17)9-18-11-5-6-11/h7-8,11-12,18H,3-6,9H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine?
N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine has a molecular weight of 391.15 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-pentan-3-yloxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 107743424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).