N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride

C20H32Cl2N2O — CID 138677733

IUPACN-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NCC1(CN)CCOCC1.Cl.Cl
InChIInChI=1S/C20H30N2O.2ClH/c1-2-17(12-16-6-4-3-5-7-16)18-13-19(18)22-15-20(14-21)8-10-23-11-9-20;;/h3-7,12,18-19,22H,2,8-11,13-15,21H2,1H3;2*1H/b17-12+;;
InChIKeyJQGFCXCLWRQFLL-CWQUOYFRSA-N
MW387.40 g/mol
LogP4.06
Rot. Bonds7

About N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride

N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride (PubChem CID 138677733) has the molecular formula C20H32Cl2N2O and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
PubChem CID138677733
Molecular FormulaC20H32Cl2N2O
Molecular Weight387.40 g/mol
Exact Mass386.19
IUPAC NameN-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride
SMILESCC/C(=C\c1ccccc1)C1CC1NCC1(CN)CCOCC1.Cl.Cl
InChIInChI=1S/C20H30N2O.2ClH/c1-2-17(12-16-6-4-3-5-7-16)18-13-19(18)22-15-20(14-21)8-10-23-11-9-20;;/h3-7,12,18-19,22H,2,8-11,13-15,21H2,1H3;2*1H/b17-12+;;
InChIKeyJQGFCXCLWRQFLL-CWQUOYFRSA-N
XLogP4.06
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
The IUPAC name of N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride (CID 138677733) is N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride.
What is the SMILES notation for N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
The canonical SMILES for N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride is CC/C(=C\c1ccccc1)C1CC1NCC1(CN)CCOCC1.Cl.Cl.
What is the InChIKey of N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
The InChIKey is JQGFCXCLWRQFLL-CWQUOYFRSA-N. The full InChI is InChI=1S/C20H30N2O.2ClH/c1-2-17(12-16-6-4-3-5-7-16)18-13-19(18)22-15-20(14-21)8-10-23-11-9-20;;/h3-7,12,18-19,22H,2,8-11,13-15,21H2,1H3;2*1H/b17-12+;;.
What are the key properties of N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride?
N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride has a molecular weight of 387.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropan-1-amine;dihydrochloride is sourced from PubChem (CID 138677733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).