(1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine

C13H19NO — CID 66046862

IUPAC(1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine
SMILESC=C(CC)COc1cccc([C@H](C)N)c1
InChIInChI=1S/C13H19NO/c1-4-10(2)9-15-13-7-5-6-12(8-13)11(3)14/h5-8,11H,2,4,9,14H2,1,3H3/t11-/m0/s1
InChIKeyBZHDVPDKBNDPGJ-NSHDSACASA-N
MW205.30 g/mol
LogP3.05
Rot. Bonds5

About (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine

(1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine (PubChem CID 66046862) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine
PubChem CID66046862
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine
SMILESC=C(CC)COc1cccc([C@H](C)N)c1
InChIInChI=1S/C13H19NO/c1-4-10(2)9-15-13-7-5-6-12(8-13)11(3)14/h5-8,11H,2,4,9,14H2,1,3H3/t11-/m0/s1
InChIKeyBZHDVPDKBNDPGJ-NSHDSACASA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-aminoethyl)phenoxy]-N-butan-2-ylacetamide
CID 16787074
2-[3-[(1S)-1-aminoethyl]phenoxy]-N-prop-2-enylacetamide
CID 55190627
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
1-[3-(2,2-difluoroethoxy)phenyl]ethanamine;hydrochloride
CID 131801467
(1R)-1-(3-pent-4-enoxyphenyl)ethanamine
CID 78967500
2-[2-[3-[(1S)-1-aminoethyl]phenoxy]ethoxy]ethanol
CID 63367420
1-[3-(1-aminoethyl)phenoxy]-3-methoxypropan-2-ol
CID 63930638

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine (CID 66046862) is (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine is C=C(CC)COc1cccc([C@H](C)N)c1.
What is the InChIKey of (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine?
The InChIKey is BZHDVPDKBNDPGJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO/c1-4-10(2)9-15-13-7-5-6-12(8-13)11(3)14/h5-8,11H,2,4,9,14H2,1,3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine?
(1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine has a molecular weight of 205.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2-methylidenebutoxy)phenyl]ethanamine is sourced from PubChem (CID 66046862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).