(1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane

C14H28N2 — CID 129035588

IUPAC(1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCC(C)(CCC)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C14H28N2/c1-5-7-14(3,8-6-2)16-11-12-9-13(16)10-15(12)4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyXAUGVPKMJNTHBR-STQMWFEESA-N
MW224.39 g/mol
LogP2.73
Rot. Bonds5

About (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 129035588) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID129035588
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name(1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane
SMILESCCCC(C)(CCC)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C14H28N2/c1-5-7-14(3,8-6-2)16-11-12-9-13(16)10-15(12)4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1
InChIKeyXAUGVPKMJNTHBR-STQMWFEESA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane (CID 129035588) is (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane is CCCC(C)(CCC)N1C[C@@H]2C[C@H]1CN2C.
What is the InChIKey of (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XAUGVPKMJNTHBR-STQMWFEESA-N. The full InChI is InChI=1S/C14H28N2/c1-5-7-14(3,8-6-2)16-11-12-9-13(16)10-15(12)4/h12-13H,5-11H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 224.39 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-5-(4-methylheptan-4-yl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 129035588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).