(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride

C11H18Br2ClN3 — CID 171218992

IUPAC(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C11H17Br2N3.ClH/c12-7-5-8(11(16)9(13)6-7)10(15)3-1-2-4-14;/h5-6,10H,1-4,14-16H2;1H/t10-;/m0./s1
InChIKeyFSXNEHVRGLMTNL-PPHPATTJSA-N
MW387.55 g/mol
LogP3.34
Rot. Bonds5

About (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride

(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171218992) has the molecular formula C11H18Br2ClN3 and a molecular weight of 387.55 g/mol. Its IUPAC name is (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171218992
Molecular FormulaC11H18Br2ClN3
Molecular Weight387.55 g/mol
Exact Mass384.96
IUPAC Name(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc(Br)cc(Br)c1N
InChIInChI=1S/C11H17Br2N3.ClH/c12-7-5-8(11(16)9(13)6-7)10(15)3-1-2-4-14;/h5-6,10H,1-4,14-16H2;1H/t10-;/m0./s1
InChIKeyFSXNEHVRGLMTNL-PPHPATTJSA-N
XLogP3.34
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine;hydrochloride
CID 171199463
(1R)-1-(2-amino-3,5-dibromophenyl)butane-1,4-diamine
CID 171199462
2-[(1S)-1-aminopent-4-enyl]-4,6-dibromoaniline
CID 171219023
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
2-[(1S)-1-amino-3,3-difluoropropyl]-4,6-dibromoaniline;hydrochloride
CID 171312845
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)pentane-1,5-diamine
CID 171204961
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699
ethyl (3S)-3-amino-3-(2-amino-3,5-dibromophenyl)propanoate;hydrochloride
CID 171219035
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119
2,4-dibromo-6-dodecan-5-ylaniline
CID 166959193

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride (CID 171218992) is (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride is Cl.NCCCC[C@H](N)c1cc(Br)cc(Br)c1N.
What is the InChIKey of (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is FSXNEHVRGLMTNL-PPHPATTJSA-N. The full InChI is InChI=1S/C11H17Br2N3.ClH/c12-7-5-8(11(16)9(13)6-7)10(15)3-1-2-4-14;/h5-6,10H,1-4,14-16H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride?
(1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 387.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-amino-3,5-dibromophenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171218992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).