(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride

C10H16ClIN2 — CID 171222428

IUPAC(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(I)cc1
InChIInChI=1S/C10H15IN2.ClH/c11-9-5-3-8(4-6-9)10(13)2-1-7-12;/h3-6,10H,1-2,7,12-13H2;1H/t10-;/m0./s1
InChIKeyPIOZYBVUQRLKOZ-PPHPATTJSA-N
MW326.61 g/mol
LogP2.45
Rot. Bonds4

About (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride

(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride (PubChem CID 171222428) has the molecular formula C10H16ClIN2 and a molecular weight of 326.61 g/mol. Its IUPAC name is (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride
PubChem CID171222428
Molecular FormulaC10H16ClIN2
Molecular Weight326.61 g/mol
Exact Mass326.00
IUPAC Name(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCC[C@H](N)c1ccc(I)cc1
InChIInChI=1S/C10H15IN2.ClH/c11-9-5-3-8(4-6-9)10(13)2-1-7-12;/h3-6,10H,1-2,7,12-13H2;1H/t10-;/m0./s1
InChIKeyPIOZYBVUQRLKOZ-PPHPATTJSA-N
XLogP2.45
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.61
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-iodophenyl)ethane-1,2-diamine;hydrochloride
CID 171222425
1-(4-iodophenyl)heptan-1-amine
CID 115833109
4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171217680
(1R)-1-(3-iodophenyl)pentane-1,5-diamine;hydrochloride
CID 171210552
(5R)-5-amino-5-(4-iodophenyl)pentanoic acid
CID 28931172
(1R)-1-(4-iodophenyl)-4-methylpentan-1-amine
CID 171202898
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575
1-[4-(methylamino)phenyl]butane-1,4-diamine
CID 66819791
(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171220228
(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
(1S)-1-(2-fluoro-5-iodophenyl)butane-1,4-diamine
CID 171235808
(1R)-1-(2-fluoro-5-iodophenyl)butane-1,4-diamine
CID 171216174

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride (CID 171222428) is (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride is Cl.NCCC[C@H](N)c1ccc(I)cc1.
What is the InChIKey of (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is PIOZYBVUQRLKOZ-PPHPATTJSA-N. The full InChI is InChI=1S/C10H15IN2.ClH/c11-9-5-3-8(4-6-9)10(13)2-1-7-12;/h3-6,10H,1-2,7,12-13H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride?
(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 326.61 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 171222428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).