N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine

C13H21NO — CID 142256391

IUPACN-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine
SMILESCOC1=CCC=CC([C@H](C)NC(C)C)=C1
InChIInChI=1S/C13H21NO/c1-10(2)14-11(3)12-7-5-6-8-13(9-12)15-4/h5,7-11,14H,6H2,1-4H3/t11-/m0/s1
InChIKeyGWFHMCLAAAHYGR-NSHDSACASA-N
MW207.32 g/mol
LogP2.79
Rot. Bonds4

About N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine

N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine (PubChem CID 142256391) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine
PubChem CID142256391
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine
SMILESCOC1=CCC=CC([C@H](C)NC(C)C)=C1
InChIInChI=1S/C13H21NO/c1-10(2)14-11(3)12-7-5-6-8-13(9-12)15-4/h5,7-11,14H,6H2,1-4H3/t11-/m0/s1
InChIKeyGWFHMCLAAAHYGR-NSHDSACASA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine?
The IUPAC name of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine (CID 142256391) is N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine?
The canonical SMILES for N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine is COC1=CCC=CC([C@H](C)NC(C)C)=C1.
What is the InChIKey of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine?
The InChIKey is GWFHMCLAAAHYGR-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO/c1-10(2)14-11(3)12-7-5-6-8-13(9-12)15-4/h5,7-11,14H,6H2,1-4H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine?
N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-methoxycyclohepta-1,3,6-trien-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 142256391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).