(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride

C12H18BrClN2O2 — CID 171232796

IUPAC(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H17BrN2O2.ClH/c13-9-6-12-11(16-7-17-12)5-8(9)10(15)3-1-2-4-14;/h5-6,10H,1-4,7,14-15H2;1H/t10-;/m0./s1
InChIKeyPLGMJQSQIRWAFU-PPHPATTJSA-N
MW337.65 g/mol
LogP2.73
Rot. Bonds5

About (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride (PubChem CID 171232796) has the molecular formula C12H18BrClN2O2 and a molecular weight of 337.65 g/mol. Its IUPAC name is (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
PubChem CID171232796
Molecular FormulaC12H18BrClN2O2
Molecular Weight337.65 g/mol
Exact Mass336.02
IUPAC Name(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C12H17BrN2O2.ClH/c13-9-6-12-11(16-7-17-12)5-8(9)10(15)3-1-2-4-14;/h5-6,10H,1-4,7,14-15H2;1H/t10-;/m0./s1
InChIKeyPLGMJQSQIRWAFU-PPHPATTJSA-N
XLogP2.73
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.65
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171213192
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 131344781
5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
CID 60862013
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride (CID 171232796) is (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@H](N)c1cc2c(cc1Br)OCO2.
What is the InChIKey of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride?
The InChIKey is PLGMJQSQIRWAFU-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17BrN2O2.ClH/c13-9-6-12-11(16-7-17-12)5-8(9)10(15)3-1-2-4-14;/h5-6,10H,1-4,7,14-15H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride?
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride has a molecular weight of 337.65 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171232796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).