N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

C16H24INO2 — CID 43770023

IUPACN-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCC(NCCCOCC1CCCO1)c1ccc(I)cc1
InChIInChI=1S/C16H24INO2/c1-13(14-5-7-15(17)8-6-14)18-9-3-10-19-12-16-4-2-11-20-16/h5-8,13,16,18H,2-4,9-12H2,1H3
InChIKeyJAFFJCYKJRMEHF-UHFFFAOYSA-N
MW389.28 g/mol
LogP3.53
Rot. Bonds8

About N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine

N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (PubChem CID 43770023) has the molecular formula C16H24INO2 and a molecular weight of 389.28 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
PubChem CID43770023
Molecular FormulaC16H24INO2
Molecular Weight389.28 g/mol
Exact Mass389.09
IUPAC NameN-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
SMILESCC(NCCCOCC1CCCO1)c1ccc(I)cc1
InChIInChI=1S/C16H24INO2/c1-13(14-5-7-15(17)8-6-14)18-9-3-10-19-12-16-4-2-11-20-16/h5-8,13,16,18H,2-4,9-12H2,1H3
InChIKeyJAFFJCYKJRMEHF-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-dimethylphenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 81296850
1-(4-iodophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 55014093
3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile
CID 43770038
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 106756981
N-(1-cyclopropylethyl)-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43205697
5-methyl-2-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]phenol
CID 43205737
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-(oxolan-2-yl)propan-1-amine
CID 81347586
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 43205741
1,1-difluoro-N-[3-(oxolan-2-ylmethoxy)propyl]propan-2-amine
CID 102868081
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 65163698
4-methoxy-4-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]pentan-2-amine
CID 43147199

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine (CID 43770023) is N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is CC(NCCCOCC1CCCO1)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
The InChIKey is JAFFJCYKJRMEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24INO2/c1-13(14-5-7-15(17)8-6-14)18-9-3-10-19-12-16-4-2-11-20-16/h5-8,13,16,18H,2-4,9-12H2,1H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine?
N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine has a molecular weight of 389.28 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-3-(oxolan-2-ylmethoxy)propan-1-amine is sourced from PubChem (CID 43770023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).