N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine

C16H28N2O — CID 142953311

IUPACN-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine
SMILESCCOC1=CCC(CNC(C)(C)C)=CC=C1[C@@H](C)N
InChIInChI=1S/C16H28N2O/c1-6-19-15-10-8-13(11-18-16(3,4)5)7-9-14(15)12(2)17/h7,9-10,12,18H,6,8,11,17H2,1-5H3/t12-/m1/s1
InChIKeyLNNZYCXLVKZQIC-GFCCVEGCSA-N
MW264.41 g/mol
LogP2.90
Rot. Bonds5

About N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine

N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine (PubChem CID 142953311) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine
PubChem CID142953311
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC NameN-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine
SMILESCCOC1=CCC(CNC(C)(C)C)=CC=C1[C@@H](C)N
InChIInChI=1S/C16H28N2O/c1-6-19-15-10-8-13(11-18-16(3,4)5)7-9-14(15)12(2)17/h7,9-10,12,18H,6,8,11,17H2,1-5H3/t12-/m1/s1
InChIKeyLNNZYCXLVKZQIC-GFCCVEGCSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine (CID 142953311) is N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine is CCOC1=CCC(CNC(C)(C)C)=CC=C1[C@@H](C)N.
What is the InChIKey of N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is LNNZYCXLVKZQIC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N2O/c1-6-19-15-10-8-13(11-18-16(3,4)5)7-9-14(15)12(2)17/h7,9-10,12,18H,6,8,11,17H2,1-5H3/t12-/m1/s1.
What are the key properties of N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine?
N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 264.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(1R)-1-aminoethyl]-5-ethoxycyclohepta-1,3,5-trien-1-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 142953311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).