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

C10H15BrClN — CID 17290881

IUPACN-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C10H14BrN.ClH/c1-2-6-12-8-9-4-3-5-10(11)7-9;/h3-5,7,12H,2,6,8H2,1H3;1H
InChIKeyMSORRRNVDMMWKR-UHFFFAOYSA-N
MW264.59 g/mol
LogP3.37
Rot. Bonds4

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

N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17290881) has the molecular formula C10H15BrClN and a molecular weight of 264.59 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17290881
Molecular FormulaC10H15BrClN
Molecular Weight264.59 g/mol
Exact Mass263.01
IUPAC NameN-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cccc(Br)c1.Cl
InChIInChI=1S/C10H14BrN.ClH/c1-2-6-12-8-9-4-3-5-10(11)7-9;/h3-5,7,12H,2,6,8H2,1H3;1H
InChIKeyMSORRRNVDMMWKR-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.59
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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]propan-1-amine;hydrochloride?
The IUPAC name of N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride (CID 17290881) is N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride is CCCNCc1cccc(Br)c1.Cl.
What is the InChIKey of N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is MSORRRNVDMMWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN.ClH/c1-2-6-12-8-9-4-3-5-10(11)7-9;/h3-5,7,12H,2,6,8H2,1H3;1H.
What are the key properties of N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride?
N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 264.59 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17290881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).