(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride

C12H19ClIN — CID 171230181

IUPAC(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(I)c1.Cl
InChIInChI=1S/C12H18IN.ClH/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10;/h3-5,8-9,12H,6-7,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyPMDNZDNENBVRCX-YDALLXLXSA-N
MW339.65 g/mol
LogP4.15
Rot. Bonds4

About (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride

(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171230181) has the molecular formula C12H19ClIN and a molecular weight of 339.65 g/mol. Its IUPAC name is (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171230181
Molecular FormulaC12H19ClIN
Molecular Weight339.65 g/mol
Exact Mass339.03
IUPAC Name(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@H](N)c1cccc(I)c1.Cl
InChIInChI=1S/C12H18IN.ClH/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10;/h3-5,8-9,12H,6-7,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyPMDNZDNENBVRCX-YDALLXLXSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171218072
(1R)-1-(3-iodophenyl)pentane-1,5-diamine;hydrochloride
CID 171210552
(1R)-1-(3-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171200212
(2R)-2-amino-2-(3-iodophenyl)ethanol;hydrochloride
CID 133268753
(1R)-1-(4-iodophenyl)-4-methylpentan-1-amine
CID 171202898
(1S)-4-methyl-1-phenylpentan-1-amine
CID 28780030
1-(3-iodophenyl)-4-phenylbutan-1-amine
CID 115849348
carbon dioxide;1-(3-iodophenyl)propan-1-amine
CID 161357167
2-ethoxy-1-(3-iodophenyl)ethanamine
CID 105007873
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
(1S)-1-(3-iodophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171243215

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride (CID 171230181) is (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@H](N)c1cccc(I)c1.Cl.
What is the InChIKey of (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is PMDNZDNENBVRCX-YDALLXLXSA-N. The full InChI is InChI=1S/C12H18IN.ClH/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10;/h3-5,8-9,12H,6-7,14H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride?
(1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 339.65 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-iodophenyl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171230181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).