N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine

C14H18BrNO — CID 112620365

IUPACN-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
SMILESC#CCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C14H18BrNO/c1-5-6-17-14-11(4)7-13(15)8-12(14)9-16-10(2)3/h1,7-8,10,16H,6,9H2,2-4H3
InChIKeyQMJUEPUJJPWNLG-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.27
Rot. Bonds5

About N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine

N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine (PubChem CID 112620365) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
PubChem CID112620365
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
SMILESC#CCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C14H18BrNO/c1-5-6-17-14-11(4)7-13(15)8-12(14)9-16-10(2)3/h1,7-8,10,16H,6,9H2,2-4H3
InChIKeyQMJUEPUJJPWNLG-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.27
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-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115961429
1-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 115961442

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine (CID 112620365) is N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine is C#CCOc1c(C)cc(Br)cc1CNC(C)C.
What is the InChIKey of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
The InChIKey is QMJUEPUJJPWNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-5-6-17-14-11(4)7-13(15)8-12(14)9-16-10(2)3/h1,7-8,10,16H,6,9H2,2-4H3.
What are the key properties of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine has a molecular weight of 296.21 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 112620365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).