1-(4-iodophenoxy)propan-1-amine;hydrochloride

C9H13ClINO — CID 70072246

IUPAC1-(4-iodophenoxy)propan-1-amine;hydrochloride
SMILESCCC(N)Oc1ccc(I)cc1.Cl
InChIInChI=1S/C9H12INO.ClH/c1-2-9(11)12-8-5-3-7(10)4-6-8;/h3-6,9H,2,11H2,1H3;1H
InChIKeyIWMAXAXDAIEEPY-UHFFFAOYSA-N
MW313.57 g/mol
LogP2.79
Rot. Bonds3

About 1-(4-iodophenoxy)propan-1-amine;hydrochloride

1-(4-iodophenoxy)propan-1-amine;hydrochloride (PubChem CID 70072246) has the molecular formula C9H13ClINO and a molecular weight of 313.57 g/mol. Its IUPAC name is 1-(4-iodophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-(4-iodophenoxy)propan-1-amine;hydrochloride
PubChem CID70072246
Molecular FormulaC9H13ClINO
Molecular Weight313.57 g/mol
Exact Mass312.97
IUPAC Name1-(4-iodophenoxy)propan-1-amine;hydrochloride
SMILESCCC(N)Oc1ccc(I)cc1.Cl
InChIInChI=1S/C9H12INO.ClH/c1-2-9(11)12-8-5-3-7(10)4-6-8;/h3-6,9H,2,11H2,1H3;1H
InChIKeyIWMAXAXDAIEEPY-UHFFFAOYSA-N
XLogP2.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-aminopropoxy)phenoxy]propan-1-amine
CID 21123306
ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
(1S)-1-[5-(4-iodophenoxy)-2-pyridinyl]propan-1-amine
CID 103937836
1-(5-bromothiophen-2-yl)-1-(4-iodophenoxy)butan-2-amine
CID 63461575
(1R)-1-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 155251107
1-[3-[(2-methylpropan-2-yl)oxy]phenoxy]propan-1-amine
CID 67825712
1-phenoxypentan-1-amine
CID 68557687
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
2-ethyl-1-(4-iodophenyl)butan-1-amine
CID 105013714
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400
[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium
CID 2181983
1-iodo-4-(3-propan-2-ylsulfanylpropoxy)benzene
CID 2843535

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of 1-(4-iodophenoxy)propan-1-amine;hydrochloride (CID 70072246) is 1-(4-iodophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for 1-(4-iodophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for 1-(4-iodophenoxy)propan-1-amine;hydrochloride is CCC(N)Oc1ccc(I)cc1.Cl.
What is the InChIKey of 1-(4-iodophenoxy)propan-1-amine;hydrochloride?
The InChIKey is IWMAXAXDAIEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO.ClH/c1-2-9(11)12-8-5-3-7(10)4-6-8;/h3-6,9H,2,11H2,1H3;1H.
What are the key properties of 1-(4-iodophenoxy)propan-1-amine;hydrochloride?
1-(4-iodophenoxy)propan-1-amine;hydrochloride has a molecular weight of 313.57 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 70072246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).