N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride

C12H19BrClNO — CID 17290610

IUPACN-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-2-15-8-4-7-14-10-11-5-3-6-12(13)9-11;/h3,5-6,9,14H,2,4,7-8,10H2,1H3;1H
InChIKeyFCTDASQBKNURFK-UHFFFAOYSA-N
MW308.65 g/mol
LogP3.39
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride

N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride (PubChem CID 17290610) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
PubChem CID17290610
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC NameN-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride
SMILESCCOCCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-2-15-8-4-7-14-10-11-5-3-6-12(13)9-11;/h3,5-6,9,14H,2,4,7-8,10H2,1H3;1H
InChIKeyFCTDASQBKNURFK-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 53.39
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-ethoxypropan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride (CID 17290610) is N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride is CCOCCCNCc1cccc(Br)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride?
The InChIKey is FCTDASQBKNURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO.ClH/c1-2-15-8-4-7-14-10-11-5-3-6-12(13)9-11;/h3,5-6,9,14H,2,4,7-8,10H2,1H3;1H.
What are the key properties of N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride?
N-[(3-bromophenyl)methyl]-3-ethoxypropan-1-amine;hydrochloride has a molecular weight of 308.65 g/mol, XLogP of 3.39, 7 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-ethoxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17290610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).