3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine

C11H16BrNO — CID 114293504

IUPAC3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
SMILESCOc1cccc(CNCCCBr)c1
InChIInChI=1S/C11H16BrNO/c1-14-11-5-2-4-10(8-11)9-13-7-3-6-12/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyASLNBUNDZLEWDF-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.57
Rot. Bonds6

About 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine

3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine (PubChem CID 114293504) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
PubChem CID114293504
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
SMILESCOc1cccc(CNCCCBr)c1
InChIInChI=1S/C11H16BrNO/c1-14-11-5-2-4-10(8-11)9-13-7-3-6-12/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyASLNBUNDZLEWDF-UHFFFAOYSA-N
XLogP2.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 106844685
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
4-[(3-methoxyphenyl)methylamino]butan-2-one
CID 115235732
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine (CID 114293504) is 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine is COc1cccc(CNCCCBr)c1.
What is the InChIKey of 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is ASLNBUNDZLEWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-14-11-5-2-4-10(8-11)9-13-7-3-6-12/h2,4-5,8,13H,3,6-7,9H2,1H3.
What are the key properties of 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine?
3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 258.16 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114293504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).