N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine

C17H20BrNO — CID 60781492

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
SMILESC#CCOc1ccc(Br)cc1CNC(C1CC1)C1CC1
InChIInChI=1S/C17H20BrNO/c1-2-9-20-16-8-7-15(18)10-14(16)11-19-17(12-3-4-12)13-5-6-13/h1,7-8,10,12-13,17,19H,3-6,9,11H2
InChIKeyHHDJWWHMDVJDKN-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.74
Rot. Bonds7

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine (PubChem CID 60781492) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
PubChem CID60781492
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
SMILESC#CCOc1ccc(Br)cc1CNC(C1CC1)C1CC1
InChIInChI=1S/C17H20BrNO/c1-2-9-20-16-8-7-15(18)10-14(16)11-19-17(12-3-4-12)13-5-6-13/h1,7-8,10,12-13,17,19H,3-6,9,11H2
InChIKeyHHDJWWHMDVJDKN-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dicyclopropyl-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28661521
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43088568
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
CID 60781986
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 60658186
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-methyloxolan-3-amine
CID 82725346
3-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270843
2-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927044
(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398329
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861454
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 60782101

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine (CID 60781492) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine is C#CCOc1ccc(Br)cc1CNC(C1CC1)C1CC1.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine?
The InChIKey is HHDJWWHMDVJDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-2-9-20-16-8-7-15(18)10-14(16)11-19-17(12-3-4-12)13-5-6-13/h1,7-8,10,12-13,17,19H,3-6,9,11H2.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine has a molecular weight of 334.26 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine is sourced from PubChem (CID 60781492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).