(2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine

C19H30N2O2 — CID 99715149

IUPAC(2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine
SMILESCC(C)[C@@H](CNC1CCC2(CC1)OCCO2)Nc1ccccc1
InChIInChI=1S/C19H30N2O2/c1-15(2)18(21-17-6-4-3-5-7-17)14-20-16-8-10-19(11-9-16)22-12-13-23-19/h3-7,15-16,18,20-21H,8-14H2,1-2H3/t18-/m1/s1
InChIKeyVDXNKRQKENUFGL-GOSISDBHSA-N
MW318.46 g/mol
LogP3.40
Rot. Bonds6

About (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine

(2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine (PubChem CID 99715149) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine
PubChem CID99715149
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine
SMILESCC(C)[C@@H](CNC1CCC2(CC1)OCCO2)Nc1ccccc1
InChIInChI=1S/C19H30N2O2/c1-15(2)18(21-17-6-4-3-5-7-17)14-20-16-8-10-19(11-9-16)22-12-13-23-19/h3-7,15-16,18,20-21H,8-14H2,1-2H3/t18-/m1/s1
InChIKeyVDXNKRQKENUFGL-GOSISDBHSA-N
XLogP3.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine (CID 99715149) is (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine is CC(C)[C@@H](CNC1CCC2(CC1)OCCO2)Nc1ccccc1.
What is the InChIKey of (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine?
The InChIKey is VDXNKRQKENUFGL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-15(2)18(21-17-6-4-3-5-7-17)14-20-16-8-10-19(11-9-16)22-12-13-23-19/h3-7,15-16,18,20-21H,8-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine?
(2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine has a molecular weight of 318.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine is sourced from PubChem (CID 99715149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).