N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine

C16H22BrNO — CID 63452338

IUPACN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCCCC(C)C
InChIInChI=1S/C16H22BrNO/c1-4-10-19-16-8-7-15(17)11-14(16)12-18-9-5-6-13(2)3/h1,7-8,11,13,18H,5-6,9-10,12H2,2-3H3
InChIKeyNBDGMCDJGMEFNJ-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.99
Rot. Bonds8

About N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine (PubChem CID 63452338) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
PubChem CID63452338
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
SMILESC#CCOc1ccc(Br)cc1CNCCCC(C)C
InChIInChI=1S/C16H22BrNO/c1-4-10-19-16-8-7-15(17)11-14(16)12-18-9-5-6-13(2)3/h1,7-8,11,13,18H,5-6,9-10,12H2,2-3H3
InChIKeyNBDGMCDJGMEFNJ-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
2-[4-bromo-2-[(4-methylpentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 90484137
N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 122176993
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 60659044
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-1,1-difluoropropan-2-ol
CID 103731414
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694426
4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N-cyclopropylbutanamide
CID 119111453
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine?
The IUPAC name of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine (CID 63452338) is N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine is C#CCOc1ccc(Br)cc1CNCCCC(C)C.
What is the InChIKey of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine?
The InChIKey is NBDGMCDJGMEFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-4-10-19-16-8-7-15(17)11-14(16)12-18-9-5-6-13(2)3/h1,7-8,11,13,18H,5-6,9-10,12H2,2-3H3.
What are the key properties of N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine?
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 3.99, 8 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]-4-methylpentan-1-amine is sourced from PubChem (CID 63452338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).