N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine

C12H14BrNO — CID 155564828

IUPACN-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(Br)cc1OC
InChIInChI=1S/C12H14BrNO/c1-4-7-14(2)9-10-5-6-11(13)8-12(10)15-3/h1,5-6,8H,7,9H2,2-3H3
InChIKeyLLPPVLYGJSFPJV-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.52
Rot. Bonds4

About N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine

N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine (PubChem CID 155564828) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine
PubChem CID155564828
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC NameN-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(Br)cc1OC
InChIInChI=1S/C12H14BrNO/c1-4-7-14(2)9-10-5-6-11(13)8-12(10)15-3/h1,5-6,8H,7,9H2,2-3H3
InChIKeyLLPPVLYGJSFPJV-UHFFFAOYSA-N
XLogP2.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzenemethanamine, 2-methoxy-N,N-dimethyl-
CID 547328
1-(5-Bromo-2-methoxybenzyl)azepane
CID 764311
(2-(4-bromophenoxy)phenyl)-N,N-dimethylmethanamine
CID 23378645
1-(5-Bromo-2-methoxy-benzyl)-azocane
CID 791262
(5-Bromo-2-ethoxy-benzyl)-diethyl-amine
CID 16682467
4-Bromo-2-methoxy-alpha-methylbenzenemethanamine
CID 18699242
6-Bromo-3-methyl-3,4-dihydro-2H-1,3-benzoxazine
CID 245176
1-(4-Bromo-2-(trifluoromethoxy)phenyl)methanamine hydrochloride
CID 68756470
N-(2-methoxybenzyl)-N-methylbutan-1-amine
CID 2845523
1-(5-Bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 881866
1-(5-bromo-2-methoxyphenyl)-N-methylmethanamine
CID 775466
(4-Bromo-2-methoxyphenyl)methanamine
CID 22556940

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine (CID 155564828) is N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)Cc1ccc(Br)cc1OC.
What is the InChIKey of N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is LLPPVLYGJSFPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-4-7-14(2)9-10-5-6-11(13)8-12(10)15-3/h1,5-6,8H,7,9H2,2-3H3.
What are the key properties of N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine?
N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 268.15 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methoxyphenyl)methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 155564828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).