(2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine

C21H31NO — CID 67520642

IUPAC(2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine
SMILESC[C@H](N)Cc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H31NO/c1-15(22)7-16-3-2-4-20(11-16)23-6-5-21-12-17-8-18(13-21)10-19(9-17)14-21/h2-4,11,15,17-19H,5-10,12-14,22H2,1H3/t15-,17?,18?,19?,21?/m0/s1
InChIKeyZGKJAWKALZPETF-MEOONVRBSA-N
MW313.49 g/mol
LogP4.56
Rot. Bonds6

About (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine

(2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine (PubChem CID 67520642) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine
PubChem CID67520642
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine
SMILESC[C@H](N)Cc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C21H31NO/c1-15(22)7-16-3-2-4-20(11-16)23-6-5-21-12-17-8-18(13-21)10-19(9-17)14-21/h2-4,11,15,17-19H,5-10,12-14,22H2,1H3/t15-,17?,18?,19?,21?/m0/s1
InChIKeyZGKJAWKALZPETF-MEOONVRBSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine?
The IUPAC name of (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine (CID 67520642) is (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine.
What is the SMILES notation for (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine?
The canonical SMILES for (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine is C[C@H](N)Cc1cccc(OCCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine?
The InChIKey is ZGKJAWKALZPETF-MEOONVRBSA-N. The full InChI is InChI=1S/C21H31NO/c1-15(22)7-16-3-2-4-20(11-16)23-6-5-21-12-17-8-18(13-21)10-19(9-17)14-21/h2-4,11,15,17-19H,5-10,12-14,22H2,1H3/t15-,17?,18?,19?,21?/m0/s1.
What are the key properties of (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine?
(2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine has a molecular weight of 313.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[2-(1-adamantyl)ethoxy]phenyl]propan-2-amine is sourced from PubChem (CID 67520642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).