(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine

C11H16FNO2 — CID 171218870

IUPAC(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
SMILESCOc1ccc([C@@H](N)CCF)cc1OC
InChIInChI=1S/C11H16FNO2/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7,9H,5-6,13H2,1-2H3/t9-/m0/s1
InChIKeyAGZJHSVAYFGVRV-VIFPVBQESA-N
MW213.25 g/mol
LogP2.06
Rot. Bonds5

About (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine

(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine (PubChem CID 171218870) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
PubChem CID171218870
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
SMILESCOc1ccc([C@@H](N)CCF)cc1OC
InChIInChI=1S/C11H16FNO2/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7,9H,5-6,13H2,1-2H3/t9-/m0/s1
InChIKeyAGZJHSVAYFGVRV-VIFPVBQESA-N
XLogP2.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
1-(3,4-dimethoxyphenyl)-5-methylhexan-1-amine
CID 83162187
(1R)-3-fluoro-1-(4-methoxy-3-phenylmethoxyphenyl)propan-1-amine
CID 171213002
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine (CID 171218870) is (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine is COc1ccc([C@@H](N)CCF)cc1OC.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine?
The InChIKey is AGZJHSVAYFGVRV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16FNO2/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7,9H,5-6,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine?
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine has a molecular weight of 213.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine is sourced from PubChem (CID 171218870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).