1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine

C18H21NO2 — CID 81355040

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine
SMILESCc1ccccc1[C@@H](C)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO2/c1-12-6-4-5-7-16(12)14(3)19-13(2)15-8-9-17-18(10-15)21-11-20-17/h4-10,13-14,19H,11H2,1-3H3/t13?,14-/m1/s1
InChIKeyGJBKGQZBHCPFEC-ARLHGKGLSA-N
MW283.37 g/mol
LogP4.14
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine (PubChem CID 81355040) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine
PubChem CID81355040
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine
SMILESCc1ccccc1[C@@H](C)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO2/c1-12-6-4-5-7-16(12)14(3)19-13(2)15-8-9-17-18(10-15)21-11-20-17/h4-10,13-14,19H,11H2,1-3H3/t13?,14-/m1/s1
InChIKeyGJBKGQZBHCPFEC-ARLHGKGLSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
1-(1,3-benzodioxol-5-yl)-N-[1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 43685007
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
5-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol
CID 107706906
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methylphenyl)ethyl]urea
CID 51301780
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
1-(4-bromophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine
CID 81373795
1-(3-bromophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 43203219
(1S)-1-(3-chlorophenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81366290

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine (CID 81355040) is 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine is Cc1ccccc1[C@@H](C)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine?
The InChIKey is GJBKGQZBHCPFEC-ARLHGKGLSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12-6-4-5-7-16(12)14(3)19-13(2)15-8-9-17-18(10-15)21-11-20-17/h4-10,13-14,19H,11H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine has a molecular weight of 283.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine is sourced from PubChem (CID 81355040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).