N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine

C16H20BrNO — CID 114619885

IUPACN-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine
SMILESBrc1ccc(OC2C=CCCC2)cc1CNC1CC1
InChIInChI=1S/C16H20BrNO/c17-16-9-8-15(19-14-4-2-1-3-5-14)10-12(16)11-18-13-6-7-13/h2,4,8-10,13-14,18H,1,3,5-7,11H2
InChIKeyJYLDBUIRNQOYGM-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.19
Rot. Bonds5

About N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine

N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine (PubChem CID 114619885) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine
PubChem CID114619885
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine
SMILESBrc1ccc(OC2C=CCCC2)cc1CNC1CC1
InChIInChI=1S/C16H20BrNO/c17-16-9-8-15(19-14-4-2-1-3-5-14)10-12(16)11-18-13-6-7-13/h2,4,8-10,13-14,18H,1,3,5-7,11H2
InChIKeyJYLDBUIRNQOYGM-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine
CID 114619665
1-bromo-4-cyclohex-2-en-1-yloxy-2-fluorobenzene
CID 114620041
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
N-[(2-cyclohex-2-en-1-yloxy-3-ethoxyphenyl)methyl]cyclopropanamine
CID 114619680
1-chloro-4-cyclohex-2-en-1-yloxybenzene
CID 15190705
1-cyclohex-2-en-1-yloxy-3-methylbenzene
CID 91516514
N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine
CID 104805382
3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol
CID 114492228
N-[(2-bromo-5-chlorophenyl)methyl]cyclopentanamine
CID 66158673
N-[[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177897
4-cyclohex-2-en-1-yloxyaniline
CID 112693108

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine (CID 114619885) is N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine is Brc1ccc(OC2C=CCCC2)cc1CNC1CC1.
What is the InChIKey of N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine?
The InChIKey is JYLDBUIRNQOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-16-9-8-15(19-14-4-2-1-3-5-14)10-12(16)11-18-13-6-7-13/h2,4,8-10,13-14,18H,1,3,5-7,11H2.
What are the key properties of N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine?
N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine has a molecular weight of 322.25 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 114619885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).