N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine

C11H16BrNO — CID 17206608

IUPACN-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO/c1-14-7-3-6-13-9-10-4-2-5-11(12)8-10/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyYRUAMUZPGIDLNW-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.58
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine

N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine (PubChem CID 17206608) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine
PubChem CID17206608
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC NameN-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cccc(Br)c1
InChIInChI=1S/C11H16BrNO/c1-14-7-3-6-13-9-10-4-2-5-11(12)8-10/h2,4-5,8,13H,3,6-7,9H2,1H3
InChIKeyYRUAMUZPGIDLNW-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine (CID 17206608) is N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine is COCCCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine?
The InChIKey is YRUAMUZPGIDLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-14-7-3-6-13-9-10-4-2-5-11(12)8-10/h2,4-5,8,13H,3,6-7,9H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine?
N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine has a molecular weight of 258.16 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 17206608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).