5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride

C12H19BrClNO — CID 17211575

IUPAC5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
SMILESCl.OCCCCCNCc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO.ClH/c13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-15;/h4-6,9,14-15H,1-3,7-8,10H2;1H
InChIKeyTXDOSQYLPQKGRX-UHFFFAOYSA-N
MW308.65 g/mol
LogP3.12
Rot. Bonds7

About 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride

5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride (PubChem CID 17211575) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
PubChem CID17211575
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC Name5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
SMILESCl.OCCCCCNCc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO.ClH/c13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-15;/h4-6,9,14-15H,1-3,7-8,10H2;1H
InChIKeyTXDOSQYLPQKGRX-UHFFFAOYSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
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CID 115201979
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
N-[(3-bromophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215009
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
5-[(3-bromophenyl)methylamino]-2-methylpentan-1-ol
CID 103859555
N-[(3-bromophenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214537
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride?
The IUPAC name of 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride (CID 17211575) is 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride.
What is the SMILES notation for 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride?
The canonical SMILES for 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride is Cl.OCCCCCNCc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride?
The InChIKey is TXDOSQYLPQKGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO.ClH/c13-12-6-4-5-11(9-12)10-14-7-2-1-3-8-15;/h4-6,9,14-15H,1-3,7-8,10H2;1H.
What are the key properties of 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride?
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride has a molecular weight of 308.65 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride is sourced from PubChem (CID 17211575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).